CID 5388621

Nsc637315

Structural Information

Molecular Formula
C14H18NO3P
SMILES
CCOP(=O)(/C(=C/C1=CC=CC(=C1)C)/C#N)OCC
InChI
InChI=1S/C14H18NO3P/c1-4-17-19(16,18-5-2)14(11-15)10-13-8-6-7-12(3)9-13/h6-10H,4-5H2,1-3H3/b14-10+
InChIKey
FNHJAHAAJFMJNG-GXDHUFHOSA-N
Compound name
(E)-2-diethoxyphosphoryl-3-(3-methylphenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.10242 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10970 162.5
[M+Na]+ 302.09164 170.9
[M-H]- 278.09514 164.5
[M+NH4]+ 297.13624 177.5
[M+K]+ 318.06558 168.1
[M+H-H2O]+ 262.09968 147.9
[M+HCOO]- 324.10062 185.3
[M+CH3COO]- 338.11627 210.8
[M+Na-2H]- 300.07709 163.5
[M]+ 279.10187 162.2
[M]- 279.10297 162.2
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.