PubChemLite - Benzeneacetamide, 2-chloro-n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]- (C27H25Cl3N6O2S)

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=CC=CC=C4Cl)Cl)Cl

InChI

InChI=1S/C27H25Cl3N6O2S/c1-27(2,3)17-8-11-23(21(30)13-17)36-26(33-34-35-36)39-15-25(38)32-22-10-9-18(14-20(22)29)31-24(37)12-16-6-4-5-7-19(16)28/h4-11,13-14H,12,15H2,1-3H3,(H,31,37)(H,32,38)

InChIKey

DMFLYOIRGUNIPO-UHFFFAOYSA-N

Compound name

N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-(2-chlorophenyl)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]+	603.08978	235.4
[M+Na]+	625.07172	242.7
[M-H]-	601.07522	242.2
[M+NH4]+	620.11632	236.6
[M+K]+	641.04566	234.5
[M+H-H2O]+	585.07976	224.5
[M+HCOO]-	647.08070	233.0
[M+CH3COO]-	661.09635	240.0
[M+Na-2H]-	623.05717	231.8
[M]+	602.08195	243.0
[M]-	602.08305	243.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.08978

235.4

[M+Na]+

625.07172

242.7

[M-H]-

601.07522

242.2

[M+NH4]+

620.11632

236.6

[M+K]+

641.04566

234.5

[M+H-H2O]+

585.07976

224.5

[M+HCOO]-

647.08070

233.0

[M+CH3COO]-

661.09635

240.0

[M+Na-2H]-

623.05717

231.8

[M]+

602.08195

243.0

[M]-

602.08305

243.0

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

Benzeneacetamide, 2-chloro-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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