PubChemLite - Benzeneacetamide, 2-trifluoromethyl-n-[3-chloro-4-[[2-[[1-[2-chloro-4-(1,1-dimethylethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]- (C28H25Cl2F3N6O2S)

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=C4C(F)(F)F)Cl)Cl

InChI

InChI=1S/C28H25Cl2F3N6O2S/c1-27(2,3)17-8-11-23(21(30)13-17)39-26(36-37-38-39)42-15-25(41)35-22-10-9-18(14-20(22)29)34-24(40)12-16-6-4-5-7-19(16)28(31,32)33/h4-11,13-14H,12,15H2,1-3H3,(H,34,40)(H,35,41)

InChIKey

WVPIXGAHPJIBAW-UHFFFAOYSA-N

Compound name

N-[4-[[2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-2-[2-(trifluoromethyl)phenyl]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]+	637.11618	242.2
[M+Na]+	659.09812	249.7
[M-H]-	635.10162	246.5
[M+NH4]+	654.14272	241.6
[M+K]+	675.07206	240.4
[M+H-H2O]+	619.10616	228.8
[M+HCOO]-	681.10710	240.2
[M+CH3COO]-	695.12275	262.1
[M+Na-2H]-	657.08357	239.1
[M]+	636.10835	246.7
[M]-	636.10945	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

637.11618

242.2

[M+Na]+

659.09812

249.7

[M-H]-

635.10162

246.5

[M+NH4]+

654.14272

241.6

[M+K]+

675.07206

240.4

[M+H-H2O]+

619.10616

228.8

[M+HCOO]-

681.10710

240.2

[M+CH3COO]-

695.12275

262.1

[M+Na-2H]-

657.08357

239.1

[M]+

636.10835

246.7

[M]-

636.10945

246.7

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

Benzeneacetamide, 2-trifluoromethyl-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

Patent stripe