CID 9822

5-methyl-1h-pyrazole-3-carboxylic acid

Structural Information

Molecular Formula
C5H6N2O2
SMILES
CC1=CC(=NN1)C(=O)O
InChI
InChI=1S/C5H6N2O2/c1-3-2-4(5(8)9)7-6-3/h2H,1H3,(H,6,7)(H,8,9)
InChIKey
WSMQKESQZFQMFW-UHFFFAOYSA-N
Compound name
5-methyl-1H-pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

39
References

32515
Patents

126.04293 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.050206 123.0
[M+Na]+ 149.032148 132.1
[M-H]- 125.035654 121.8
[M+NH4]+ 144.076753 143.0
[M+K]+ 165.006088 130.3
[M+H-H2O]+ 109.040190 117.0
[M+HCOO]- 171.041131 143.6
[M+CH3COO]- 185.056781 164.6
[M+Na-2H]- 147.017596 127.9
[M]+ 126.04238142 121.3
[M]- 126.04347858 121.3
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