CID 5468617

Nsc672870

Structural Information

Molecular Formula
C18H20NO5P
SMILES
CCOP(=O)(/C(=C/C1=COC2=CC(=CC(=C2C1=O)C)C)/C#N)OCC
InChI
InChI=1S/C18H20NO5P/c1-5-23-25(21,24-6-2)15(10-19)9-14-11-22-16-8-12(3)7-13(4)17(16)18(14)20/h7-9,11H,5-6H2,1-4H3/b15-9+
InChIKey
YJYIOTQCLFCVSW-OQLLNIDSSA-N
Compound name
(E)-2-diethoxyphosphoryl-3-(5,7-dimethyl-4-oxochromen-3-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.1079 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.11518 181.1
[M+Na]+ 384.09712 191.7
[M-H]- 360.10062 184.6
[M+NH4]+ 379.14172 193.1
[M+K]+ 400.07106 188.6
[M+H-H2O]+ 344.10516 165.9
[M+HCOO]- 406.10610 201.9
[M+CH3COO]- 420.12175 225.9
[M+Na-2H]- 382.08257 182.2
[M]+ 361.10735 183.9
[M]- 361.10845 183.9
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.