CID 17609321

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

Structural Information

Molecular Formula
C10H7ClN2O3
SMILES
C1=CC(=CC=C1N2C(=O)C=C(N2)C(=O)O)Cl
InChI
InChI=1S/C10H7ClN2O3/c11-6-1-3-7(4-2-6)13-9(14)5-8(12-13)10(15)16/h1-5,12H,(H,15,16)
InChIKey
BTUDGWWRQVTVDT-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

238.01453 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.021806 146.2
[M+Na]+ 261.003748 157.1
[M-H]- 237.007254 148.7
[M+NH4]+ 256.048353 162.6
[M+K]+ 276.977688 151.5
[M+H-H2O]+ 221.011790 139.6
[M+HCOO]- 283.012731 162.4
[M+CH3COO]- 297.028381 183.0
[M+Na-2H]- 258.989196 149.1
[M]+ 238.01398142 147.3
[M]- 238.01507858 147.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe