CID 5911377

Triethyl pyrrylidene phosphono acetate

Structural Information

Molecular Formula
C13H20NO5P
SMILES
CCOC(=O)/C(=C\C1=CC=CN1)/P(=O)(OCC)OCC
InChI
InChI=1S/C13H20NO5P/c1-4-17-13(15)12(10-11-8-7-9-14-11)20(16,18-5-2)19-6-3/h7-10,14H,4-6H2,1-3H3/b12-10+
InChIKey
LLQRYQKRAKLSDM-ZRDIBKRKSA-N
Compound name
ethyl (E)-2-diethoxyphosphoryl-3-(1H-pyrrol-2-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1079 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11518 171.9
[M+Na]+ 324.09712 176.6
[M-H]- 300.10062 171.0
[M+NH4]+ 319.14172 186.9
[M+K]+ 340.07106 175.4
[M+H-H2O]+ 284.10516 162.9
[M+HCOO]- 346.10610 196.2
[M+CH3COO]- 360.12175 198.5
[M+Na-2H]- 322.08257 170.5
[M]+ 301.10735 176.9
[M]- 301.10845 176.9
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.