CID 47003599

4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid

Structural Information

Molecular Formula
C10H13F3O2
SMILES
C1CC2(CCC1(CC2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C10H13F3O2/c11-10(12,13)9-4-1-8(2-5-9,3-6-9)7(14)15/h1-6H2,(H,14,15)
InChIKey
YQTHRFIEKUQOBI-UHFFFAOYSA-N
Compound name
4-(trifluoromethyl)bicyclo[2.2.2]octane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

222.08676 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09404 152.6
[M+Na]+ 245.07598 158.1
[M-H]- 221.07948 144.3
[M+NH4]+ 240.12058 178.2
[M+K]+ 261.04992 154.8
[M+H-H2O]+ 205.08402 146.7
[M+HCOO]- 267.08496 157.5
[M+CH3COO]- 281.10061 188.2
[M+Na-2H]- 243.06143 163.1
[M]+ 222.08621 148.3
[M]- 222.08731 148.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe