CID 3604459

Triethyl 2-chloro-2-phosphonoacetate

Structural Information

Molecular Formula
C8H16ClO5P
SMILES
CCOC(=O)C(P(=O)(OCC)OCC)Cl
InChI
InChI=1S/C8H16ClO5P/c1-4-12-8(10)7(9)15(11,13-5-2)14-6-3/h7H,4-6H2,1-3H3
InChIKey
PCDXCIMROXIFBI-UHFFFAOYSA-N
Compound name
ethyl 2-chloro-2-diethoxyphosphorylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

170
Patents

258.0424 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.04968 153.2
[M+Na]+ 281.03162 160.6
[M-H]- 257.03512 152.7
[M+NH4]+ 276.07622 171.8
[M+K]+ 297.00556 160.0
[M+H-H2O]+ 241.03966 147.4
[M+HCOO]- 303.04060 175.4
[M+CH3COO]- 317.05625 193.4
[M+Na-2H]- 279.01707 154.6
[M]+ 258.04185 163.1
[M]- 258.04295 163.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe