CID 3006668

Dimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate

Structural Information

Molecular Formula
C9H13N2O8P
SMILES
COC(=O)C1=C(N(C=N1)CCOP(=O)(O)O)C(=O)OC
InChI
InChI=1S/C9H13N2O8P/c1-17-8(12)6-7(9(13)18-2)11(5-10-6)3-4-19-20(14,15)16/h5H,3-4H2,1-2H3,(H2,14,15,16)
InChIKey
GYMJVZVRCHEPMU-UHFFFAOYSA-N
Compound name
dimethyl 1-(2-phosphonooxyethyl)imidazole-4,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.04095 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.04823 161.0
[M+Na]+ 331.03017 167.8
[M-H]- 307.03367 158.8
[M+NH4]+ 326.07477 173.8
[M+K]+ 347.00411 168.9
[M+H-H2O]+ 291.03821 152.2
[M+HCOO]- 353.03915 184.3
[M+CH3COO]- 367.05480 196.3
[M+Na-2H]- 329.01562 161.1
[M]+ 308.04040 168.0
[M]- 308.04150 168.0
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

No patent data available for this compound.