PubChemLite - Pyrazole derivative 15 (C27H22Cl2FN3O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)F)NC(=O)C2=NN(C(=C2CC(=O)O)C3=CC=C(C=C3)Cl)C4=CC=CC=C4Cl

InChI

InChI=1S/C27H22Cl2FN3O3/c1-27(2,17-9-13-19(30)14-10-17)31-26(36)24-20(15-23(34)35)25(16-7-11-18(28)12-8-16)33(32-24)22-6-4-3-5-21(22)29/h3-14H,15H2,1-2H3,(H,31,36)(H,34,35)

InChIKey

YBFWRMNFSYACJD-UHFFFAOYSA-N

Compound name

2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[2-(4-fluorophenyl)propan-2-ylcarbamoyl]pyrazol-4-yl]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]+	526.10951	222.5
[M+Na]+	548.09145	230.5
[M-H]-	524.09495	230.2
[M+NH4]+	543.13605	227.5
[M+K]+	564.06539	222.0
[M+H-H2O]+	508.09949	211.2
[M+HCOO]-	570.10043	229.1
[M+CH3COO]-	584.11608	243.1
[M+Na-2H]-	546.07690	219.0
[M]+	525.10168	226.6
[M]-	525.10278	226.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

526.10951

222.5

[M+Na]+

548.09145

230.5

[M-H]-

524.09495

230.2

[M+NH4]+

543.13605

227.5

[M+K]+

564.06539

222.0

[M+H-H2O]+

508.09949

211.2

[M+HCOO]-

570.10043

229.1

[M+CH3COO]-

584.11608

243.1

[M+Na-2H]-

546.07690

219.0

[M]+

525.10168

226.6

[M]-

525.10278

226.6

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

Pyrazole derivative 15

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe