CID 36951

34844-50-3

Structural Information

Molecular Formula
C9H12F6O2
SMILES
CC(=CC(CC(C(F)(F)F)(C(F)(F)F)O)O)C
InChI
InChI=1S/C9H12F6O2/c1-5(2)3-6(16)4-7(17,8(10,11)12)9(13,14)15/h3,6,16-17H,4H2,1-2H3
InChIKey
RQLUTZGKUKGXRM-UHFFFAOYSA-N
Compound name
1,1,1-trifluoro-6-methyl-2-(trifluoromethyl)hept-5-ene-2,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.07416 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.08144 151.5
[M+Na]+ 289.06338 158.3
[M-H]- 265.06688 141.5
[M+NH4]+ 284.10798 166.6
[M+K]+ 305.03732 155.7
[M+H-H2O]+ 249.07142 143.3
[M+HCOO]- 311.07236 159.1
[M+CH3COO]- 325.08801 191.9
[M+Na-2H]- 287.04883 152.8
[M]+ 266.07361 141.2
[M]- 266.07471 141.2
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.