PubChemLite - 1h-pyrazole-1-acetic acid, 3-[3-[[[(4-chloro-2-methylphenyl)amino]carbonyl]amino]phenyl]-4,5-dihydro-4,4-dimethyl-5-oxo-, ethyl ester (C23H25ClN4O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CN1C(=O)C(C(=N1)C2=CC(=CC=C2)NC(=O)NC3=C(C=C(C=C3)Cl)C)(C)C

InChI

InChI=1S/C23H25ClN4O4/c1-5-32-19(29)13-28-21(30)23(3,4)20(27-28)15-7-6-8-17(12-15)25-22(31)26-18-10-9-16(24)11-14(18)2/h6-12H,5,13H2,1-4H3,(H2,25,26,31)

InChIKey

XROOWJBMLJKYPD-UHFFFAOYSA-N

Compound name

ethyl 2-[3-[3-[(4-chloro-2-methylphenyl)carbamoylamino]phenyl]-4,4-dimethyl-5-oxopyrazol-1-yl]acetate

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]+	457.16371	207.5
[M+Na]+	479.14565	215.3
[M-H]-	455.14915	215.5
[M+NH4]+	474.19025	217.8
[M+K]+	495.11959	210.0
[M+H-H2O]+	439.15369	198.3
[M+HCOO]-	501.15463	223.7
[M+CH3COO]-	515.17028	236.5
[M+Na-2H]-	477.13110	205.7
[M]+	456.15588	213.3
[M]-	456.15698	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.16371

207.5

[M+Na]+

479.14565

215.3

[M-H]-

455.14915

215.5

[M+NH4]+

474.19025

217.8

[M+K]+

495.11959

210.0

[M+H-H2O]+

439.15369

198.3

[M+HCOO]-

501.15463

223.7

[M+CH3COO]-

515.17028

236.5

[M+Na-2H]-

477.13110

205.7

[M]+

456.15588

213.3

[M]-

456.15698

213.3

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

1h-pyrazole-1-acetic acid, 3-[3-[[[(4-chloro-2-methylphenyl)amino]carbonyl]amino]phenyl]-4,5-dihydro-4,4-dimethyl-5-oxo-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe