CID 78968901

Methyl 3-(trifluoromethyl)cyclohexane-1-carboxylate

Structural Information

Molecular Formula
C9H13F3O2
SMILES
COC(=O)C1CCCC(C1)C(F)(F)F
InChI
InChI=1S/C9H13F3O2/c1-14-8(13)6-3-2-4-7(5-6)9(10,11)12/h6-7H,2-5H2,1H3
InChIKey
SQPPVXPLDGRDTH-UHFFFAOYSA-N
Compound name
methyl 3-(trifluoromethyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

210.08676 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.09404 142.6
[M+Na]+ 233.07598 148.6
[M-H]- 209.07948 141.6
[M+NH4]+ 228.12058 161.3
[M+K]+ 249.04992 147.4
[M+H-H2O]+ 193.08402 134.9
[M+HCOO]- 255.08496 157.7
[M+CH3COO]- 269.10061 184.8
[M+Na-2H]- 231.06143 144.8
[M]+ 210.08621 135.8
[M]- 210.08731 135.8
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

patents stripe