PubChemLite - 2-[4-[4-[[2-[[4-(4-tert-butyl-2-chloro-phenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-phenyl]phenoxy]acetic acid (C29H28Cl2N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(N1C2=C(C=C(C=C2)C(C)(C)C)Cl)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)OCC(=O)O)Cl

InChI

InChI=1S/C29H28Cl2N4O4S/c1-17-33-34-28(35(17)25-12-8-20(14-23(25)31)29(2,3)4)40-16-26(36)32-24-11-7-19(13-22(24)30)18-5-9-21(10-6-18)39-15-27(37)38/h5-14H,15-16H2,1-4H3,(H,32,36)(H,37,38)

InChIKey

HWUNDNUUPYLTHJ-UHFFFAOYSA-N

Compound name

2-[4-[4-[[2-[[4-(4-tert-butyl-2-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chlorophenyl]phenoxy]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]+	599.12813	238.5
[M+Na]+	621.11007	245.8
[M-H]-	597.11357	246.8
[M+NH4]+	616.15467	240.4
[M+K]+	637.08401	238.3
[M+H-H2O]+	581.11811	228.6
[M+HCOO]-	643.11905	240.0
[M+CH3COO]-	657.13470	254.5
[M+Na-2H]-	619.09552	233.6
[M]+	598.12030	248.3
[M]-	598.12140	248.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.12813

238.5

[M+Na]+

621.11007

245.8

[M-H]-

597.11357

246.8

[M+NH4]+

616.15467

240.4

[M+K]+

637.08401

238.3

[M+H-H2O]+

581.11811

228.6

[M+HCOO]-

643.11905

240.0

[M+CH3COO]-

657.13470

254.5

[M+Na-2H]-

619.09552

233.6

[M]+

598.12030

248.3

[M]-

598.12140

248.3

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

2-[4-[4-[[2-[[4-(4-tert-butyl-2-chloro-phenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-3-chloro-phenyl]phenoxy]acetic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe