CID 54594461

4-amino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C8H12F3NO2
SMILES
C1CC(CCC1C(=O)O)(C(F)(F)F)N
InChI
InChI=1S/C8H12F3NO2/c9-8(10,11)7(12)3-1-5(2-4-7)6(13)14/h5H,1-4,12H2,(H,13,14)
InChIKey
PYOCUKAOJZKURC-UHFFFAOYSA-N
Compound name
4-amino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

211.08202 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.08930 142.2
[M+Na]+ 234.07124 148.2
[M-H]- 210.07474 139.7
[M+NH4]+ 229.11584 161.5
[M+K]+ 250.04518 146.2
[M+H-H2O]+ 194.07928 135.7
[M+HCOO]- 256.08022 156.5
[M+CH3COO]- 270.09587 183.7
[M+Na-2H]- 232.05669 145.0
[M]+ 211.08147 131.9
[M]- 211.08257 131.9
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.