CID 5388587

Nsc637162

Structural Information

Molecular Formula
C16H20NO5P
SMILES
CCOC(=O)/C(=C\C1=CC(=CC=C1)C#N)/P(=O)(OCC)OCC
InChI
InChI=1S/C16H20NO5P/c1-4-20-16(18)15(23(19,21-5-2)22-6-3)11-13-8-7-9-14(10-13)12-17/h7-11H,4-6H2,1-3H3/b15-11+
InChIKey
URGDBDXCGVUMFR-RVDMUPIBSA-N
Compound name
ethyl (E)-3-(3-cyanophenyl)-2-diethoxyphosphorylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.1079 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.11518 174.7
[M+Na]+ 360.09712 182.0
[M-H]- 336.10062 176.3
[M+NH4]+ 355.14172 187.3
[M+K]+ 376.07106 180.0
[M+H-H2O]+ 320.10516 159.5
[M+HCOO]- 382.10610 196.5
[M+CH3COO]- 396.12175 219.2
[M+Na-2H]- 358.08257 174.1
[M]+ 337.10735 176.2
[M]- 337.10845 176.2
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.