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 166.5
[M+Na]+ 285.10729 170.0
[M-H]- 261.11079 156.9
[M+NH4]+ 280.15189 191.1
[M+K]+ 301.08123 165.7
[M+H-H2O]+ 245.11533 158.8
[M+HCOO]- 307.11627 166.7
[M+CH3COO]- 321.13192 173.1
[M+Na-2H]- 283.09274 175.5
[M]+ 262.11752 162.6
[M]- 262.11862 162.6
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.