PubChemLite - Pyrazolyl compound, 29 (C26H21Cl2N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2C(=CC=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)CC(=O)O)Cl)Cl

InChI

InChI=1S/C26H21Cl2N3O3S/c1-16-2-9-23(21(28)12-16)31-25(10-11-29-31)35-15-24(32)30-22-8-7-19(14-20(22)27)18-5-3-17(4-6-18)13-26(33)34/h2-12,14H,13,15H2,1H3,(H,30,32)(H,33,34)

InChIKey

JQEHHYUUNKMJPP-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[2-(2-chloro-4-methylphenyl)pyrazol-3-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]+	526.07533	220.4
[M+Na]+	548.05727	228.7
[M-H]-	524.06077	229.6
[M+NH4]+	543.10187	226.4
[M+K]+	564.03121	219.9
[M+H-H2O]+	508.06531	211.2
[M+HCOO]-	570.06625	225.6
[M+CH3COO]-	584.08190	227.6
[M+Na-2H]-	546.04272	215.6
[M]+	525.06750	227.9
[M]-	525.06860	227.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.07533

220.4

[M+Na]+

548.05727

228.7

[M-H]-

524.06077

229.6

[M+NH4]+

543.10187

226.4

[M+K]+

564.03121

219.9

[M+H-H2O]+

508.06531

211.2

[M+HCOO]-

570.06625

225.6

[M+CH3COO]-

584.08190

227.6

[M+Na-2H]-

546.04272

215.6

[M]+

525.06750

227.9

[M]-

525.06860

227.9

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

Pyrazolyl compound, 29

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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