CID 50375

Heptanoic acid, ester with diethyl (2,2,2-trichloro-1-hydroxyethyl)phosphonate

Structural Information

Molecular Formula
C13H24Cl3O5P
SMILES
CCCCCCC(=O)OP(=C(C(Cl)(Cl)Cl)O)(OCC)OCC
InChI
InChI=1S/C13H24Cl3O5P/c1-4-7-8-9-10-11(17)21-22(19-5-2,20-6-3)12(18)13(14,15)16/h18H,4-10H2,1-3H3
InChIKey
VYCFDUGAFKPHIY-UHFFFAOYSA-N
Compound name
[diethoxy-(2,2,2-trichloro-1-hydroxyethylidene)-lambda5-phosphanyl] heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.0427 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.04998 183.0
[M+Na]+ 419.03192 189.2
[M-H]- 395.03542 180.1
[M+NH4]+ 414.07652 196.6
[M+K]+ 435.00586 184.3
[M+H-H2O]+ 379.03996 179.2
[M+HCOO]- 441.04090 190.8
[M+CH3COO]- 455.05655 213.6
[M+Na-2H]- 417.01737 181.9
[M]+ 396.04215 193.0
[M]- 396.04325 193.0
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.