CID 5467566

Nsc655942

Structural Information

Molecular Formula
C13H16NO4P
SMILES
CCOP(=O)(/C(=C/C=C/C1=CC=CO1)/C#N)OCC
InChI
InChI=1S/C13H16NO4P/c1-3-17-19(15,18-4-2)13(11-14)9-5-7-12-8-6-10-16-12/h5-10H,3-4H2,1-2H3/b7-5+,13-9+
InChIKey
HTLULKHBZAQPRY-WWFUZLPXSA-N
Compound name
(2E,4E)-2-diethoxyphosphoryl-5-(furan-2-yl)penta-2,4-dienenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.0817 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.08898 162.0
[M+Na]+ 304.07092 170.2
[M-H]- 280.07442 164.0
[M+NH4]+ 299.11552 177.0
[M+K]+ 320.04486 168.4
[M+H-H2O]+ 264.07896 147.3
[M+HCOO]- 326.07990 185.2
[M+CH3COO]- 340.09555 207.5
[M+Na-2H]- 302.05637 163.4
[M]+ 281.08115 162.6
[M]- 281.08225 162.6
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.