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

literature stripe

Patent stripe

patents stripe