CID 649109

4-(ethoxycarbonyl)-1h-imidazole-5-carboxylic acid

Structural Information

Molecular Formula
C7H8N2O4
SMILES
CCOC(=O)C1=C(N=CN1)C(=O)O
InChI
InChI=1S/C7H8N2O4/c1-2-13-7(12)5-4(6(10)11)8-3-9-5/h3H,2H2,1H3,(H,8,9)(H,10,11)
InChIKey
MHQKPUKRHPFJAB-UHFFFAOYSA-N
Compound name
5-ethoxycarbonyl-1H-imidazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

11
Patents

184.0484 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.05568 136.6
[M+Na]+ 207.03762 144.6
[M-H]- 183.04112 135.3
[M+NH4]+ 202.08222 153.9
[M+K]+ 223.01156 143.3
[M+H-H2O]+ 167.04566 130.0
[M+HCOO]- 229.04660 156.2
[M+CH3COO]- 243.06225 174.3
[M+Na-2H]- 205.02307 139.4
[M]+ 184.04785 137.0
[M]- 184.04895 137.0
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