CID 5848275

Triethyl thenylidenephosphonoacetate

Structural Information

Molecular Formula
C13H19O5PS
SMILES
CCOC(=O)/C(=C\C1=CC=CS1)/P(=O)(OCC)OCC
InChI
InChI=1S/C13H19O5PS/c1-4-16-13(14)12(10-11-8-7-9-20-11)19(15,17-5-2)18-6-3/h7-10H,4-6H2,1-3H3/b12-10+
InChIKey
JKDPVZOHGWWADR-ZRDIBKRKSA-N
Compound name
ethyl (E)-2-diethoxyphosphoryl-3-thiophen-2-ylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.0691 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.07638 173.6
[M+Na]+ 341.05832 178.9
[M-H]- 317.06182 175.7
[M+NH4]+ 336.10292 190.6
[M+K]+ 357.03226 177.7
[M+H-H2O]+ 301.06636 165.1
[M+HCOO]- 363.06730 196.0
[M+CH3COO]- 377.08295 202.0
[M+Na-2H]- 339.04377 170.3
[M]+ 318.06855 182.2
[M]- 318.06965 182.2
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.