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

274
Patents

126.04293 Da
Monoisotopic Mass

0.3
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

No literature data available for this compound.

Patent stripe

patents stripe