PubChemLite - [1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-[(2-chloro-4-trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]- (C24H16Cl2F3N5O3S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CC(=O)O)C2=CC(=C(C=C2)NC(=O)CSC3=NN=NN3C4=C(C=C(C=C4)C(F)(F)F)Cl)Cl

InChI

InChI=1S/C24H16Cl2F3N5O3S/c25-17-10-15(14-3-1-13(2-4-14)9-22(36)37)5-7-19(17)30-21(35)12-38-23-31-32-33-34(23)20-8-6-16(11-18(20)26)24(27,28)29/h1-8,10-11H,9,12H2,(H,30,35)(H,36,37)

InChIKey

RQTZMNKJEMWJKQ-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[1-[2-chloro-4-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]phenyl]phenyl]acetic acid

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]+	582.03758	222.1
[M+Na]+	604.01952	231.4
[M-H]-	580.02302	225.6
[M+NH4]+	599.06412	223.1
[M+K]+	619.99346	222.0
[M+H-H2O]+	564.02756	209.5
[M+HCOO]-	626.02850	220.8
[M+CH3COO]-	640.04415	227.3
[M+Na-2H]-	602.00497	218.6
[M]+	581.02975	226.4
[M]-	581.03085	226.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.03758

222.1

[M+Na]+

604.01952

231.4

[M-H]-

580.02302

225.6

[M+NH4]+

599.06412

223.1

[M+K]+

619.99346

222.0

[M+H-H2O]+

564.02756

209.5

[M+HCOO]-

626.02850

220.8

[M+CH3COO]-

640.04415

227.3

[M+Na-2H]-

602.00497

218.6

[M]+

581.02975

226.4

[M]-

581.03085

226.4

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

[1,1'-biphenyl]-4-acetic acid, 3'-chloro-4'-[[[[1-[(2-chloro-4-trifluoromethyl)phenyl]-1h-tetrazol-5-yl]thio]acetyl]amino]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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