CID 12036142

3,5,7-trifluoroadamantane-1-carboxylic acid

Structural Information

Molecular Formula
C11H13F3O2
SMILES
C1C2(CC3(CC1(CC(C2)(C3)F)F)F)C(=O)O
InChI
InChI=1S/C11H13F3O2/c12-9-1-8(7(15)16)2-10(13,4-9)6-11(14,3-8)5-9/h1-6H2,(H,15,16)
InChIKey
QBRDOUHHJWRTHN-UHFFFAOYSA-N
Compound name
3,5,7-trifluoroadamantane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

234.08676 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09404 156.2
[M+Na]+ 257.07598 162.8
[M-H]- 233.07948 147.8
[M+NH4]+ 252.12058 185.5
[M+K]+ 273.04992 158.0
[M+H-H2O]+ 217.08402 147.5
[M+HCOO]- 279.08496 158.6
[M+CH3COO]- 293.10061 164.4
[M+Na-2H]- 255.06143 166.9
[M]+ 234.08621 153.3
[M]- 234.08731 153.3
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