CID 617314

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

Structural Information

Molecular Formula
C12H22F3O6P
SMILES
CC(C)COP(=O)(OCC(C)C)OC(C(=O)OC)C(F)(F)F
InChI
InChI=1S/C12H22F3O6P/c1-8(2)6-19-22(17,20-7-9(3)4)21-10(11(16)18-5)12(13,14)15/h8-10H,6-7H2,1-5H3
InChIKey
PWBGRDQPMSIQLE-UHFFFAOYSA-N
Compound name
methyl 2-[bis(2-methylpropoxy)phosphoryloxy]-3,3,3-trifluoropropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.1106 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.11788 177.6
[M+Na]+ 373.09982 182.7
[M-H]- 349.10332 176.3
[M+NH4]+ 368.14442 185.5
[M+K]+ 389.07376 184.1
[M+H-H2O]+ 333.10786 167.9
[M+HCOO]- 395.10880 187.0
[M+CH3COO]- 409.12445 213.1
[M+Na-2H]- 371.08527 174.7
[M]+ 350.11005 174.8
[M]- 350.11115 174.8
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.