CID 5467229

Nsc648749

Structural Information

Molecular Formula
C14H15F3NO3P
SMILES
CCOP(=O)(/C(=C/C1=CC=C(C=C1)C(F)(F)F)/C#N)OCC
InChI
InChI=1S/C14H15F3NO3P/c1-3-20-22(19,21-4-2)13(10-18)9-11-5-7-12(8-6-11)14(15,16)17/h5-9H,3-4H2,1-2H3/b13-9+
InChIKey
UFGGEXWNZZHOTM-UKTHLTGXSA-N
Compound name
(E)-2-diethoxyphosphoryl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.07416 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.08144 169.3
[M+Na]+ 356.06338 177.7
[M-H]- 332.06688 167.5
[M+NH4]+ 351.10798 182.1
[M+K]+ 372.03732 174.7
[M+H-H2O]+ 316.07142 152.5
[M+HCOO]- 378.07236 187.7
[M+CH3COO]- 392.08801 217.8
[M+Na-2H]- 354.04883 169.7
[M]+ 333.07361 164.9
[M]- 333.07471 164.9
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.