CID 146037471

2237221-72-4

Structural Information

Molecular Formula
C12H15F3O2
SMILES
C1C2(CC3(CC1(CC(C2)(C3)F)F)F)CC(=O)O
InChI
InChI=1S/C12H15F3O2/c13-10-2-9(1-8(16)17)3-11(14,5-10)7-12(15,4-9)6-10/h1-7H2,(H,16,17)
InChIKey
ANVXICZMNVEJFE-UHFFFAOYSA-N
Compound name
2-(3,5,7-trifluoro-1-adamantyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.10242 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.10970 160.6
[M+Na]+ 271.09164 166.8
[M-H]- 247.09514 152.0
[M+NH4]+ 266.13624 189.4
[M+K]+ 287.06558 161.7
[M+H-H2O]+ 231.09968 151.8
[M+HCOO]- 293.10062 162.7
[M+CH3COO]- 307.11627 168.4
[M+Na-2H]- 269.07709 170.8
[M]+ 248.10187 158.0
[M]- 248.10297 158.0
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.