CID 5468613

Nsc672866

Structural Information

Molecular Formula
C16H18N3O3P
SMILES
CCOP(=O)(/C(=C/C1=CN=C(N1)C2=CC=CC=C2)/C#N)OCC
InChI
InChI=1S/C16H18N3O3P/c1-3-21-23(20,22-4-2)15(11-17)10-14-12-18-16(19-14)13-8-6-5-7-9-13/h5-10,12H,3-4H2,1-2H3,(H,18,19)/b15-10+
InChIKey
WDNNYKAJTUWOAO-XNTDXEJSSA-N
Compound name
(E)-2-diethoxyphosphoryl-3-(2-phenyl-1H-imidazol-5-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.10858 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.11586 175.1
[M+Na]+ 354.09780 182.2
[M-H]- 330.10130 174.8
[M+NH4]+ 349.14240 185.5
[M+K]+ 370.07174 177.6
[M+H-H2O]+ 314.10584 157.3
[M+HCOO]- 376.10678 194.6
[M+CH3COO]- 390.12243 214.7
[M+Na-2H]- 352.08325 174.3
[M]+ 331.10803 171.6
[M]- 331.10913 171.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.