CID 6475227

Nsc680520

Structural Information

Molecular Formula
C14H21N2O3P
SMILES
CCOP(=O)(/C(=C\C1=CC=CN1C(C)C)/C#N)OCC
InChI
InChI=1S/C14H21N2O3P/c1-5-18-20(17,19-6-2)14(11-15)10-13-8-7-9-16(13)12(3)4/h7-10,12H,5-6H2,1-4H3/b14-10-
InChIKey
GBPJAYHBHIOMPT-UVTDQMKNSA-N
Compound name
(Z)-2-diethoxyphosphoryl-3-(1-propan-2-ylpyrrol-2-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.12897 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.13625 166.0
[M+Na]+ 319.11819 173.4
[M-H]- 295.12169 166.4
[M+NH4]+ 314.16279 180.5
[M+K]+ 335.09213 171.6
[M+H-H2O]+ 279.12623 150.5
[M+HCOO]- 341.12717 187.1
[M+CH3COO]- 355.14282 213.8
[M+Na-2H]- 317.10364 164.3
[M]+ 296.12842 165.9
[M]- 296.12952 165.9
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.