CID 5467574

Nsc655952

Structural Information

Molecular Formula
C12H16NO5P
SMILES
CCOP(=O)(/C(=C/C1=CC=C(O1)CO)/C#N)OCC
InChI
InChI=1S/C12H16NO5P/c1-3-16-19(15,17-4-2)12(8-13)7-10-5-6-11(9-14)18-10/h5-7,14H,3-4,9H2,1-2H3/b12-7+
InChIKey
JTXMFASRMPVDMH-KPKJPENVSA-N
Compound name
(E)-2-diethoxyphosphoryl-3-[5-(hydroxymethyl)furan-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.0766 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.08388 160.2
[M+Na]+ 308.06582 168.4
[M-H]- 284.06932 161.4
[M+NH4]+ 303.11042 174.5
[M+K]+ 324.03976 167.5
[M+H-H2O]+ 268.07386 145.8
[M+HCOO]- 330.07480 182.3
[M+CH3COO]- 344.09045 206.9
[M+Na-2H]- 306.05127 161.4
[M]+ 285.07605 161.0
[M]- 285.07715 161.0
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.