PubChemLite - Pyrazolyl compound, 32 (C27H23Cl2N3O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C2=C(C=NN2C)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)CC(=O)O)Cl)Cl

InChI

InChI=1S/C27H23Cl2N3O3S/c1-16-3-9-20(21(28)11-16)27-24(14-30-32(27)2)36-15-25(33)31-23-10-8-19(13-22(23)29)18-6-4-17(5-7-18)12-26(34)35/h3-11,13-14H,12,15H2,1-2H3,(H,31,33)(H,34,35)

InChIKey

CPIULLPZAYZFJW-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[5-(2-chloro-4-methylphenyl)-1-methylpyrazol-4-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]+	540.09102	225.0
[M+Na]+	562.07296	233.6
[M-H]-	538.07646	234.4
[M+NH4]+	557.11756	230.7
[M+K]+	578.04690	224.8
[M+H-H2O]+	522.08100	215.9
[M+HCOO]-	584.08194	229.8
[M+CH3COO]-	598.09759	232.1
[M+Na-2H]-	560.05841	219.1
[M]+	539.08319	233.2
[M]-	539.08429	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.09102

225.0

[M+Na]+

562.07296

233.6

[M-H]-

538.07646

234.4

[M+NH4]+

557.11756

230.7

[M+K]+

578.04690

224.8

[M+H-H2O]+

522.08100

215.9

[M+HCOO]-

584.08194

229.8

[M+CH3COO]-

598.09759

232.1

[M+Na-2H]-

560.05841

219.1

[M]+

539.08319

233.2

[M]-

539.08429

233.2

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

Pyrazolyl compound, 32

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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