CID 643158

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

Structural Information

Molecular Formula
C5H6N2O2
SMILES
CN1C(=CC=N1)C(=O)O
InChI
InChI=1S/C5H6N2O2/c1-7-4(5(8)9)2-3-6-7/h2-3H,1H3,(H,8,9)
InChIKey
JREJQAWGQCMSIY-UHFFFAOYSA-N
Compound name
2-methylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1613
Patents

126.04293 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.05021 122.0
[M+Na]+ 149.03215 131.5
[M-H]- 125.03565 122.2
[M+NH4]+ 144.07675 142.7
[M+K]+ 165.00609 130.7
[M+H-H2O]+ 109.04019 115.8
[M+HCOO]- 171.04113 144.1
[M+CH3COO]- 185.05678 167.2
[M+Na-2H]- 147.01760 127.5
[M]+ 126.04238 122.1
[M]- 126.04348 122.1
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