CID 5467938

Nsc660160

Structural Information

Molecular Formula
C16H17N2O3P
SMILES
CCOP(=O)(/C(=C/C1=CC=NC2=CC=CC=C12)/C#N)OCC
InChI
InChI=1S/C16H17N2O3P/c1-3-20-22(19,21-4-2)14(12-17)11-13-9-10-18-16-8-6-5-7-15(13)16/h5-11H,3-4H2,1-2H3/b14-11+
InChIKey
YFMPUXFPBBGIPR-SDNWHVSQSA-N
Compound name
(E)-2-diethoxyphosphoryl-3-quinolin-4-ylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.0977 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.10498 172.4
[M+Na]+ 339.08692 180.9
[M-H]- 315.09042 173.0
[M+NH4]+ 334.13152 185.1
[M+K]+ 355.06086 176.1
[M+H-H2O]+ 299.09496 156.1
[M+HCOO]- 361.09590 192.7
[M+CH3COO]- 375.11155 216.3
[M+Na-2H]- 337.07237 174.8
[M]+ 316.09715 171.2
[M]- 316.09825 171.2
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.