CID 5388454

Nsc636390

Structural Information

Molecular Formula
C13H15FNO3P
SMILES
CCOP(=O)(/C(=C/C1=CC=C(C=C1)F)/C#N)OCC
InChI
InChI=1S/C13H15FNO3P/c1-3-17-19(16,18-4-2)13(10-15)9-11-5-7-12(14)8-6-11/h5-9H,3-4H2,1-2H3/b13-9+
InChIKey
PAKACQRRNAIPPQ-UKTHLTGXSA-N
Compound name
(E)-2-diethoxyphosphoryl-3-(4-fluorophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.07736 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.08464 159.4
[M+Na]+ 306.06658 168.1
[M-H]- 282.07008 160.1
[M+NH4]+ 301.11118 174.2
[M+K]+ 322.04052 165.2
[M+H-H2O]+ 266.07462 144.0
[M+HCOO]- 328.07556 181.5
[M+CH3COO]- 342.09121 210.5
[M+Na-2H]- 304.05203 160.5
[M]+ 283.07681 157.7
[M]- 283.07791 157.7
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.