CID 5388630

Nsc637325

Structural Information

Molecular Formula
C13H15N2O5P
SMILES
CCOP(=O)(/C(=C/C1=CC=C(C=C1)[N+](=O)[O-])/C#N)OCC
InChI
InChI=1S/C13H15N2O5P/c1-3-19-21(18,20-4-2)13(10-14)9-11-5-7-12(8-6-11)15(16)17/h5-9H,3-4H2,1-2H3/b13-9+
InChIKey
QODUPRCGIMGYHT-UKTHLTGXSA-N
Compound name
(E)-2-diethoxyphosphoryl-3-(4-nitrophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

310.07187 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.07915 169.7
[M+Na]+ 333.06109 176.8
[M-H]- 309.06459 171.6
[M+NH4]+ 328.10569 182.4
[M+K]+ 349.03503 171.3
[M+H-H2O]+ 293.06913 158.8
[M+HCOO]- 355.07007 193.4
[M+CH3COO]- 369.08572 208.8
[M+Na-2H]- 331.04654 173.1
[M]+ 310.07132 167.5
[M]- 310.07242 167.5
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.