CID 152258

19485-38-2

Structural Information

Molecular Formula
C6H6N2O4
SMILES
CN1C=NC(=C1C(=O)O)C(=O)O
InChI
InChI=1S/C6H6N2O4/c1-8-2-7-3(5(9)10)4(8)6(11)12/h2H,1H3,(H,9,10)(H,11,12)
InChIKey
YARDQACXPOQDMO-UHFFFAOYSA-N
Compound name
1-methylimidazole-4,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

100
Patents

170.03276 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.04004 133.6
[M+Na]+ 193.02198 142.7
[M+NH4]+ 188.06658 138.4
[M+K]+ 208.99592 142.7
[M-H]- 169.02548 130.4
[M+Na-2H]- 191.00743 135.7
[M]+ 170.03221 133.4
[M]- 170.03331 133.4
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