CID 5388622

Nsc637317

Structural Information

Molecular Formula
C13H15BrNO3P
SMILES
CCOP(=O)(/C(=C/C1=CC=C(C=C1)Br)/C#N)OCC
InChI
InChI=1S/C13H15BrNO3P/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
CJBUCTWITLKVFJ-UKTHLTGXSA-N
Compound name
(E)-3-(4-bromophenyl)-2-diethoxyphosphorylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

342.99728 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.00456 171.4
[M+Na]+ 365.98650 183.2
[M-H]- 341.99000 174.5
[M+NH4]+ 361.03110 187.3
[M+K]+ 381.96044 171.6
[M+H-H2O]+ 325.99454 162.0
[M+HCOO]- 387.99548 193.7
[M+CH3COO]- 402.01113 215.7
[M+Na-2H]- 363.97195 173.3
[M]+ 342.99673 187.0
[M]- 342.99783 187.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.