CID 5468973

Nsc680521

Structural Information

Molecular Formula
C15H23N2O3P
SMILES
CCOP(=O)(/C(=C/C1=CC=CN1CC(C)C)/C#N)OCC
InChI
InChI=1S/C15H23N2O3P/c1-5-19-21(18,20-6-2)15(11-16)10-14-8-7-9-17(14)12-13(3)4/h7-10,13H,5-6,12H2,1-4H3/b15-10+
InChIKey
BWTVKNHMWYVVPR-XNTDXEJSSA-N
Compound name
(E)-2-diethoxyphosphoryl-3-[1-(2-methylpropyl)pyrrol-2-yl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.14462 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.15190 170.1
[M+Na]+ 333.13384 177.1
[M-H]- 309.13734 170.3
[M+NH4]+ 328.17844 184.1
[M+K]+ 349.10778 175.1
[M+H-H2O]+ 293.14188 154.4
[M+HCOO]- 355.14282 190.9
[M+CH3COO]- 369.15847 216.5
[M+Na-2H]- 331.11929 168.0
[M]+ 310.14407 170.3
[M]- 310.14517 170.3
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.