CID 13197352

3-(trifluoromethyl)adamantane-1-carboxylic acid

Structural Information

Molecular Formula
C12H15F3O2
SMILES
C1C2CC3(CC1CC(C2)(C3)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H15F3O2/c13-12(14,15)11-4-7-1-8(5-11)3-10(2-7,6-11)9(16)17/h7-8H,1-6H2,(H,16,17)
InChIKey
VIASLMWBGBODPB-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)adamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

248.10242 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10970 161.9
[M+Na]+ 271.09164 165.9
[M-H]- 247.09514 152.5
[M+NH4]+ 266.13624 187.1
[M+K]+ 287.06558 161.7
[M+H-H2O]+ 231.09968 154.4
[M+HCOO]- 293.10062 162.5
[M+CH3COO]- 307.11627 168.9
[M+Na-2H]- 269.07709 171.5
[M]+ 248.10187 157.8
[M]- 248.10297 157.8
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