CID 112966

Bicyclo[2.2.1]heptan-2-one, 1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)-, (1r,4s)-

Structural Information

Molecular Formula
C12H15F3O2
SMILES
C[C@@]12CC[C@@H](C1(C)C)C(=C(C(F)(F)F)O)C2=O
InChI
InChI=1S/C12H15F3O2/c1-10(2)6-4-5-11(10,3)8(16)7(6)9(17)12(13,14)15/h6,17H,4-5H2,1-3H3/t6-,11+/m1/s1
InChIKey
VTCJAHCGQQPSAH-KBUNVGBDSA-N
Compound name
(1R,4S)-1,7,7-trimethyl-3-(2,2,2-trifluoro-1-hydroxyethylidene)bicyclo[2.2.1]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

47
Patents

248.10242 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10970 152.4
[M+Na]+ 271.09164 162.3
[M-H]- 247.09514 150.9
[M+NH4]+ 266.13624 178.7
[M+K]+ 287.06558 158.3
[M+H-H2O]+ 231.09968 149.0
[M+HCOO]- 293.10062 166.2
[M+CH3COO]- 307.11627 191.0
[M+Na-2H]- 269.07709 154.2
[M]+ 248.10187 148.0
[M]- 248.10297 148.0
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.