CID 3006675

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

Structural Information

Molecular Formula
C15H16N2O6
SMILES
C1=CC=C(C=C1)COCCOCN2C=NC(=C2C(=O)O)C(=O)O
InChI
InChI=1S/C15H16N2O6/c18-14(19)12-13(15(20)21)17(9-16-12)10-23-7-6-22-8-11-4-2-1-3-5-11/h1-5,9H,6-8,10H2,(H,18,19)(H,20,21)
InChIKey
UDSHAXWAYGNIKT-UHFFFAOYSA-N
Compound name
1-(2-phenylmethoxyethoxymethyl)imidazole-4,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

320.10083 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.10811 169.8
[M+Na]+ 343.09005 175.7
[M-H]- 319.09355 171.3
[M+NH4]+ 338.13465 181.0
[M+K]+ 359.06399 173.4
[M+H-H2O]+ 303.09809 161.0
[M+HCOO]- 365.09903 188.5
[M+CH3COO]- 379.11468 200.3
[M+Na-2H]- 341.07550 170.6
[M]+ 320.10028 173.8
[M]- 320.10138 173.8
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

No patent data available for this compound.