PubChemLite - Pyrazole derivative 11 (C22H15Cl2N5O3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)NC(=O)C2=NN(C(=C2CC(=O)O)C3=CC=C(C=C3)Cl)C4=C(C=CC=N4)Cl

InChI

InChI=1S/C22H15Cl2N5O3/c23-14-7-5-13(6-8-14)20-16(11-18(30)31)19(22(32)27-15-3-1-9-25-12-15)28-29(20)21-17(24)4-2-10-26-21/h1-10,12H,11H2,(H,27,32)(H,30,31)

InChIKey

RHWMIURMWNGDKU-UHFFFAOYSA-N

Compound name

2-[5-(4-chlorophenyl)-1-(3-chloropyridin-2-yl)-3-(pyridin-3-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]+	468.06248	203.4
[M+Na]+	490.04442	212.1
[M-H]-	466.04792	209.9
[M+NH4]+	485.08902	207.6
[M+K]+	506.01836	203.9
[M+H-H2O]+	450.05246	191.2
[M+HCOO]-	512.05340	211.4
[M+CH3COO]-	526.06905	210.8
[M+Na-2H]-	488.02987	202.9
[M]+	467.05465	207.4
[M]-	467.05575	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.06248

203.4

[M+Na]+

490.04442

212.1

[M-H]-

466.04792

209.9

[M+NH4]+

485.08902

207.6

[M+K]+

506.01836

203.9

[M+H-H2O]+

450.05246

191.2

[M+HCOO]-

512.05340

211.4

[M+CH3COO]-

526.06905

210.8

[M+Na-2H]-

488.02987

202.9

[M]+

467.05465

207.4

[M]-

467.05575

207.4

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

Pyrazole derivative 11

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe