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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.04802 158.0
[M+Na]+ 305.02996 168.2
[M-H]- 281.03346 159.3
[M+NH4]+ 300.07456 172.1
[M+K]+ 321.00390 162.1
[M+H-H2O]+ 265.03800 151.5
[M+HCOO]- 327.03894 172.2
[M+CH3COO]- 341.05459 190.2
[M+Na-2H]- 303.01541 158.9
[M]+ 282.04019 159.9
[M]- 282.04129 159.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.