CID 3706504

4-acetyl-1-methyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C7H8N2O3
SMILES
CC(=O)C1=CN(N=C1C(=O)O)C
InChI
InChI=1S/C7H8N2O3/c1-4(10)5-3-9(2)8-6(5)7(11)12/h3H,1-2H3,(H,11,12)
InChIKey
KAIYSIIRVUQKPJ-UHFFFAOYSA-N
Compound name
4-acetyl-1-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.0535 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06078 132.1
[M+Na]+ 191.04272 141.7
[M-H]- 167.04622 132.6
[M+NH4]+ 186.08732 151.3
[M+K]+ 207.01666 140.7
[M+H-H2O]+ 151.05076 126.0
[M+HCOO]- 213.05170 153.1
[M+CH3COO]- 227.06735 176.5
[M+Na-2H]- 189.02817 134.8
[M]+ 168.05295 133.6
[M]- 168.05405 133.6
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.