CID 68442

1h-imidazole-4,5-dicarboxylic acid

Structural Information

Molecular Formula
C5H4N2O4
SMILES
C1=NC(=C(N1)C(=O)O)C(=O)O
InChI
InChI=1S/C5H4N2O4/c8-4(9)2-3(5(10)11)7-1-6-2/h1H,(H,6,7)(H,8,9)(H,10,11)
InChIKey
ZEVWQFWTGHFIDH-UHFFFAOYSA-N
Compound name
1H-imidazole-4,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

65
References

2581
Patents

156.0171 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.024376 128.1
[M+Na]+ 179.006318 136.4
[M-H]- 155.009824 125.7
[M+NH4]+ 174.050923 145.7
[M+K]+ 194.980258 134.7
[M+H-H2O]+ 139.014360 122.1
[M+HCOO]- 201.015301 146.8
[M+CH3COO]- 215.030951 166.5
[M+Na-2H]- 176.991766 131.4
[M]+ 156.01655142 126.0
[M]- 156.01764858 126.0
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