CID 5468974

Nsc680522

Structural Information

Molecular Formula
C18H21N2O3P
SMILES
CCOP(=O)(/C(=C/C1=CC=CN1CC2=CC=CC=C2)/C#N)OCC
InChI
InChI=1S/C18H21N2O3P/c1-3-22-24(21,23-4-2)18(14-19)13-17-11-8-12-20(17)15-16-9-6-5-7-10-16/h5-13H,3-4,15H2,1-2H3/b18-13+
InChIKey
DEHUQKQGJQNRIS-QGOAFFKASA-N
Compound name
(E)-3-(1-benzylpyrrol-2-yl)-2-diethoxyphosphorylprop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.12897 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.13625 180.4
[M+Na]+ 367.11819 187.8
[M-H]- 343.12169 182.7
[M+NH4]+ 362.16279 192.5
[M+K]+ 383.09213 183.0
[M+H-H2O]+ 327.12623 163.1
[M+HCOO]- 389.12717 202.1
[M+CH3COO]- 403.14282 219.8
[M+Na-2H]- 365.10364 179.1
[M]+ 344.12842 179.2
[M]- 344.12952 179.2
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.