CID 3018344

72460-46-9

Structural Information

Molecular Formula

C₁₀H₇ClN₂O₃

SMILES

C1C(=NN(C1=O)C2=CC=CC=C2Cl)C(=O)O

InChI

InChI=1S/C10H7ClN2O3/c11-6-3-1-2-4-8(6)13-9(14)5-7(12-13)10(15)16/h1-4H,5H2,(H,15,16)

InChIKey

CXGIZOHEERRFKI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 238.01453 Da
Monoisotopic Mass: 1.5
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]+	239.021806	146.8
[M+Na]+	261.003748	157.2
[M-H]-	237.007254	150.3
[M+NH4]+	256.048353	163.8
[M+K]+	276.977688	152.7
[M+H-H2O]+	221.011790	140.0
[M+HCOO]-	283.012731	163.1
[M+CH3COO]-	297.028381	185.7
[M+Na-2H]-	258.989196	149.3
[M]+	238.01398142	148.4
[M]-	238.01507858	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe