CID 61389334

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

Structural Information

Molecular Formula
C12H12N2O3
SMILES
CC1=CC(=C(C=C1)N2C(=O)CC(=N2)C(=O)O)C
InChI
InChI=1S/C12H12N2O3/c1-7-3-4-10(8(2)5-7)14-11(15)6-9(13-14)12(16)17/h3-5H,6H2,1-2H3,(H,16,17)
InChIKey
HZMZNNDGNPSEJJ-UHFFFAOYSA-N
Compound name
1-(2,4-dimethylphenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

232.0848 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.092076 149.4
[M+Na]+ 255.074018 159.1
[M-H]- 231.077524 153.2
[M+NH4]+ 250.118623 166.1
[M+K]+ 271.047958 155.9
[M+H-H2O]+ 215.082060 142.2
[M+HCOO]- 277.083001 169.7
[M+CH3COO]- 291.098651 189.1
[M+Na-2H]- 253.059466 150.6
[M]+ 232.08425142 150.2
[M]- 232.08534858 150.2
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.