CID 71757874

2-[3-(trifluoromethyl)adamantan-1-yl]acetic acid

Structural Information

Molecular Formula
C13H17F3O2
SMILES
C1C2CC3(CC1CC(C2)(C3)C(F)(F)F)CC(=O)O
InChI
InChI=1S/C13H17F3O2/c14-13(15,16)12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(17)18/h8-9H,1-7H2,(H,17,18)
InChIKey
SLUXYLRGKSQUCW-UHFFFAOYSA-N
Compound name
2-[3-(trifluoromethyl)-1-adamantyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.11807 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.12535 153.6
[M+Na]+ 285.10729 158.4
[M+NH4]+ 280.15189 163.6
[M+K]+ 301.08123 150.3
[M-H]- 261.11079 146.1
[M+Na-2H]- 283.09274 150.1
[M]+ 262.11752 152.0
[M]- 262.11862 152.0
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.