CID 3004923

Nsc663401

Structural Information

Molecular Formula
C12H16NO4P
SMILES
CCOP(=O)(/C(=C(/C)\C1=CC=CO1)/C#N)OCC
InChI
InChI=1S/C12H16NO4P/c1-4-16-18(14,17-5-2)12(9-13)10(3)11-7-6-8-15-11/h6-8H,4-5H2,1-3H3/b12-10-
InChIKey
ZMUNIPNIVIABBB-BENRWUELSA-N
Compound name
(Z)-2-diethoxyphosphoryl-3-(furan-2-yl)but-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.0817 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.08898 158.8
[M+Na]+ 292.07092 166.7
[M-H]- 268.07442 161.0
[M+NH4]+ 287.11552 174.2
[M+K]+ 308.04486 166.2
[M+H-H2O]+ 252.07896 144.2
[M+HCOO]- 314.07990 181.2
[M+CH3COO]- 328.09555 206.9
[M+Na-2H]- 290.05637 159.6
[M]+ 269.08115 159.2
[M]- 269.08225 159.2
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.