CID 59118

101914-05-0

Structural Information

Molecular Formula
C11H16F6O3
SMILES
CC(=O)OC(CC(C(F)(F)F)(C(F)(F)F)O)C(C)(C)C
InChI
InChI=1S/C11H16F6O3/c1-6(18)20-7(8(2,3)4)5-9(19,10(12,13)14)11(15,16)17/h7,19H,5H2,1-4H3
InChIKey
QXMGOCFRHFCKDH-UHFFFAOYSA-N
Compound name
[6,6,6-trifluoro-5-hydroxy-2,2-dimethyl-5-(trifluoromethyl)hexan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.10037 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10765 161.4
[M+Na]+ 333.08959 168.2
[M-H]- 309.09309 153.0
[M+NH4]+ 328.13419 175.6
[M+K]+ 349.06353 167.2
[M+H-H2O]+ 293.09763 153.3
[M+HCOO]- 355.09857 168.6
[M+CH3COO]- 369.11422 202.3
[M+Na-2H]- 331.07504 163.8
[M]+ 310.09982 154.5
[M]- 310.10092 154.5
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.