CID 3006669

1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid

Structural Information

Molecular Formula
C7H8N2O5
SMILES
C1=NC(=C(N1CCO)C(=O)O)C(=O)O
InChI
InChI=1S/C7H8N2O5/c10-2-1-9-3-8-4(6(11)12)5(9)7(13)14/h3,10H,1-2H2,(H,11,12)(H,13,14)
InChIKey
SIKCGWVVKKUGCS-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)imidazole-4,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

200.04332 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.05060 139.0
[M+Na]+ 223.03254 147.2
[M-H]- 199.03604 136.6
[M+NH4]+ 218.07714 155.0
[M+K]+ 239.00648 145.6
[M+H-H2O]+ 183.04058 132.7
[M+HCOO]- 245.04152 157.2
[M+CH3COO]- 259.05717 176.1
[M+Na-2H]- 221.01799 140.7
[M]+ 200.04277 139.4
[M]- 200.04387 139.4
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

No patent data available for this compound.