PubChemLite - Azd1175 (C25H25Cl2F3N4O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)OS(=O)(=O)CCC(F)(F)F

InChI

InChI=1S/C25H25Cl2F3N4O4S/c1-16-22(24(35)32-33-12-3-2-4-13-33)31-34(21-10-7-18(26)15-20(21)27)23(16)17-5-8-19(9-6-17)38-39(36,37)14-11-25(28,29)30/h5-10,15H,2-4,11-14H2,1H3,(H,32,35)

InChIKey

AUAVZPQYSXVTLQ-UHFFFAOYSA-N

Compound name

[4-[1-(2,4-dichlorophenyl)-4-methyl-3-(piperidin-1-ylcarbamoyl)pyrazol-5-yl]phenyl] 3,3,3-trifluoropropane-1-sulfonate

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]+	605.09988	233.1
[M+Na]+	627.08182	239.9
[M-H]-	603.08532	237.8
[M+NH4]+	622.12642	234.9
[M+K]+	643.05576	232.3
[M+H-H2O]+	587.08986	220.7
[M+HCOO]-	649.09080	229.7
[M+CH3COO]-	663.10645	251.9
[M+Na-2H]-	625.06727	228.9
[M]+	604.09205	235.5
[M]-	604.09315	235.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.09988

233.1

[M+Na]+

627.08182

239.9

[M-H]-

603.08532

237.8

[M+NH4]+

622.12642

234.9

[M+K]+

643.05576

232.3

[M+H-H2O]+

587.08986

220.7

[M+HCOO]-

649.09080

229.7

[M+CH3COO]-

663.10645

251.9

[M+Na-2H]-

625.06727

228.9

[M]+

604.09205

235.5

[M]-

604.09315

235.5

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

Azd1175

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe