CID 47002184

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

Structural Information

Molecular Formula
C13H14N2O4
SMILES
CC1=CC=C(C=C1)N2C(=O)C(=C(N2)C(=O)O)CCO
InChI
InChI=1S/C13H14N2O4/c1-8-2-4-9(5-3-8)15-12(17)10(6-7-16)11(14-15)13(18)19/h2-5,14,16H,6-7H2,1H3,(H,18,19)
InChIKey
KZNSDIWJCWRIEW-UHFFFAOYSA-N
Compound name
4-(2-hydroxyethyl)-2-(4-methylphenyl)-3-oxo-1H-pyrazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.09537 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.10265 157.2
[M+Na]+ 285.08459 166.3
[M-H]- 261.08809 158.4
[M+NH4]+ 280.12919 171.2
[M+K]+ 301.05853 161.6
[M+H-H2O]+ 245.09263 150.0
[M+HCOO]- 307.09357 175.7
[M+CH3COO]- 321.10922 189.4
[M+Na-2H]- 283.07004 157.9
[M]+ 262.09482 157.4
[M]- 262.09592 157.4
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.