CID 45588612

1-(4-chlorophenyl)-4-(2-hydroxyethyl)-5-oxo-2,5-dihydro-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula

C₁₂H₁₁ClN₂O₄

SMILES

C1=CC(=CC=C1N2C(=O)C(=C(N2)C(=O)O)CCO)Cl

InChI

InChI=1S/C12H11ClN2O4/c13-7-1-3-8(4-2-7)15-11(17)9(5-6-16)10(14-15)12(18)19/h1-4,14,16H,5-6H2,(H,18,19)

InChIKey

SPJLANAYHGFDJS-UHFFFAOYSA-N

Compound name

2-(4-chlorophenyl)-4-(2-hydroxyethyl)-3-oxo-1H-pyrazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 282.04074 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

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]+	283.048016	158.0
[M+Na]+	305.029958	168.2
[M-H]-	281.033464	159.3
[M+NH4]+	300.074563	172.1
[M+K]+	321.003898	162.1
[M+H-H2O]+	265.038000	151.5
[M+HCOO]-	327.038941	172.2
[M+CH3COO]-	341.054591	190.2
[M+Na-2H]-	303.015406	158.9
[M]+	282.04019142	159.9
[M]-	282.04128858	159.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.