PubChemLite - Benzeneacetamide, 2,6-dichloro-n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]- (C27H24Cl4N6O2S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)NC(=O)CC4=C(C=CC=C4Cl)Cl)Cl)Cl

InChI

InChI=1S/C27H24Cl4N6O2S/c1-27(2,3)15-7-10-23(21(31)11-15)37-26(34-35-36-37)40-14-25(39)33-22-9-8-16(12-20(22)30)32-24(38)13-17-18(28)5-4-6-19(17)29/h4-12H,13-14H2,1-3H3,(H,32,38)(H,33,39)

InChIKey

ABVGMRXMLQMTTN-UHFFFAOYSA-N

Compound name

N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-(2,6-dichlorophenyl)acetamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	637.05088	238.1
[M+Na]+	659.03282	245.3
[M-H]-	635.03632	243.4
[M+NH4]+	654.07742	238.3
[M+K]+	675.00676	238.0
[M+H-H2O]+	619.04086	227.6
[M+HCOO]-	681.04180	230.5
[M+CH3COO]-	695.05745	241.5
[M+Na-2H]-	657.01827	232.8
[M]+	636.04305	245.2
[M]-	636.04415	245.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.05088

238.1

[M+Na]+

659.03282

245.3

[M-H]-

635.03632

243.4

[M+NH4]+

654.07742

238.3

[M+K]+

675.00676

238.0

[M+H-H2O]+

619.04086

227.6

[M+HCOO]-

681.04180

230.5

[M+CH3COO]-

695.05745

241.5

[M+Na-2H]-

657.01827

232.8

[M]+

636.04305

245.2

[M]-

636.04415

245.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Benzeneacetamide, 2,6-dichloro-n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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