CID 389112

3,3,3-trifluorolactic acid methyl ester dihexyl phosphate

Structural Information

Molecular Formula
C16H30F3O6P
SMILES
CCCCCCOP(=O)(OCCCCCC)OC(C(=O)OC)C(F)(F)F
InChI
InChI=1S/C16H30F3O6P/c1-4-6-8-10-12-23-26(21,24-13-11-9-7-5-2)25-14(15(20)22-3)16(17,18)19/h14H,4-13H2,1-3H3
InChIKey
VULSCMWMOQMCEZ-UHFFFAOYSA-N
Compound name
methyl 2-dihexoxyphosphoryloxy-3,3,3-trifluoropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

406.17322 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.18050 189.9
[M+Na]+ 429.16244 196.3
[M-H]- 405.16594 186.9
[M+NH4]+ 424.20704 197.4
[M+K]+ 445.13638 192.4
[M+H-H2O]+ 389.17048 182.9
[M+HCOO]- 451.17142 205.2
[M+CH3COO]- 465.18707 223.2
[M+Na-2H]- 427.14789 180.3
[M]+ 406.17267 189.3
[M]- 406.17377 189.3
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.