CID 79201

2-methyl-1h-imidazole-4,5-dicarboxylic acid

Structural Information

Molecular Formula
C6H6N2O4
SMILES
CC1=NC(=C(N1)C(=O)O)C(=O)O
InChI
InChI=1S/C6H6N2O4/c1-2-7-3(5(9)10)4(8-2)6(11)12/h1H3,(H,7,8)(H,9,10)(H,11,12)
InChIKey
DCYCQZSHGUXYGP-UHFFFAOYSA-N
Compound name
2-methyl-1H-imidazole-4,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

589
Patents

170.03276 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04004 132.2
[M+Na]+ 193.02198 141.1
[M-H]- 169.02548 130.1
[M+NH4]+ 188.06658 149.6
[M+K]+ 208.99592 139.1
[M+H-H2O]+ 153.03002 126.4
[M+HCOO]- 215.03096 150.6
[M+CH3COO]- 229.04661 170.8
[M+Na-2H]- 191.00743 134.3
[M]+ 170.03221 130.9
[M]- 170.03331 130.9
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