CID 557497

4-methyl-1h-imidazole-2-carboxylic acid hydrate

Structural Information

Molecular Formula
C5H6N2O2
SMILES
CC1=CN=C(N1)C(=O)O
InChI
InChI=1S/C5H6N2O2/c1-3-2-6-4(7-3)5(8)9/h2H,1H3,(H,6,7)(H,8,9)
InChIKey
JYKNMRPMJXDBJS-UHFFFAOYSA-N
Compound name
5-methyl-1H-imidazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

228
Patents

126.04293 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.05021 123.0
[M+Na]+ 149.03215 132.1
[M-H]- 125.03565 121.8
[M+NH4]+ 144.07675 143.0
[M+K]+ 165.00609 130.3
[M+H-H2O]+ 109.04019 117.0
[M+HCOO]- 171.04113 143.6
[M+CH3COO]- 185.05678 164.6
[M+Na-2H]- 147.01760 127.9
[M]+ 126.04238 121.3
[M]- 126.04348 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

No literature data available for this compound.

Patent stripe

patents stripe