CID 3006667

1-[2-(diethoxyphosphorylmethoxy)ethyl]imidazole-4,5-dicarbonitrile

Structural Information

Molecular Formula
C12H17N4O4P
SMILES
CCOP(=O)(COCCN1C=NC(=C1C#N)C#N)OCC
InChI
InChI=1S/C12H17N4O4P/c1-3-19-21(17,20-4-2)10-18-6-5-16-9-15-11(7-13)12(16)8-14/h9H,3-6,10H2,1-2H3
InChIKey
MTHVWAPCLGSLNN-UHFFFAOYSA-N
Compound name
1-[2-(diethoxyphosphorylmethoxy)ethyl]imidazole-4,5-dicarbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.09875 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.10603 157.0
[M+Na]+ 335.08797 164.7
[M-H]- 311.09147 156.9
[M+NH4]+ 330.13257 166.0
[M+K]+ 351.06191 164.2
[M+H-H2O]+ 295.09601 138.5
[M+HCOO]- 357.09695 171.1
[M+CH3COO]- 371.11260 229.5
[M+Na-2H]- 333.07342 157.3
[M]+ 312.09820 154.2
[M]- 312.09930 154.2
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.