CID 5835854

Nsc643033

Structural Information

Molecular Formula
C15H18NO5P
SMILES
CCOP(=O)(/C(=C/C1=CC=C(C=C1)OC(=O)C)/C#N)OCC
InChI
InChI=1S/C15H18NO5P/c1-4-19-22(18,20-5-2)15(11-16)10-13-6-8-14(9-7-13)21-12(3)17/h6-10H,4-5H2,1-3H3/b15-10+
InChIKey
PGRREVHWRZTBPS-XNTDXEJSSA-N
Compound name
[4-[(E)-2-cyano-2-diethoxyphosphorylethenyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

323.09225 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09953 170.6
[M+Na]+ 346.08147 178.3
[M-H]- 322.08497 172.4
[M+NH4]+ 341.12607 183.7
[M+K]+ 362.05541 176.5
[M+H-H2O]+ 306.08951 155.5
[M+HCOO]- 368.09045 192.7
[M+CH3COO]- 382.10610 216.5
[M+Na-2H]- 344.06692 170.5
[M]+ 323.09170 171.8
[M]- 323.09280 171.8
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.