CID 120385

Dibutyl trichloropentyl phosphate

Structural Information

Molecular Formula
C13H26Cl3O4P
SMILES
CCCCOP(=O)(OCCCC)OCCCCC(Cl)(Cl)Cl
InChI
InChI=1S/C13H26Cl3O4P/c1-3-5-10-18-21(17,19-11-6-4-2)20-12-8-7-9-13(14,15)16/h3-12H2,1-2H3
InChIKey
RTCUTDYWNHOCMI-UHFFFAOYSA-N
Compound name
dibutyl 5,5,5-trichloropentyl phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.06342 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.07070 185.3
[M+Na]+ 405.05264 192.0
[M-H]- 381.05614 183.1
[M+NH4]+ 400.09724 200.0
[M+K]+ 421.02658 186.8
[M+H-H2O]+ 365.06068 180.4
[M+HCOO]- 427.06162 195.4
[M+CH3COO]- 441.07727 214.9
[M+Na-2H]- 403.03809 186.0
[M]+ 382.06287 197.4
[M]- 382.06397 197.4
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

No patent data available for this compound.