CID 6474636

Nsc660161

Structural Information

Molecular Formula
C12H17N2O3P
SMILES
CCOP(=O)(/C(=C\C1=CC=CN1C)/C#N)OCC
InChI
InChI=1S/C12H17N2O3P/c1-4-16-18(15,17-5-2)12(10-13)9-11-7-6-8-14(11)3/h6-9H,4-5H2,1-3H3/b12-9-
InChIKey
QNXRWHHBECUPNM-XFXZXTDPSA-N
Compound name
(Z)-2-diethoxyphosphoryl-3-(1-methylpyrrol-2-yl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.0977 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.10498 157.0
[M+Na]+ 291.08692 165.4
[M-H]- 267.09042 157.5
[M+NH4]+ 286.13152 172.6
[M+K]+ 307.06086 163.6
[M+H-H2O]+ 251.09496 141.6
[M+HCOO]- 313.09590 179.6
[M+CH3COO]- 327.11155 207.7
[M+Na-2H]- 289.07237 157.3
[M]+ 268.09715 156.8
[M]- 268.09825 156.8
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.