CID 54594461

1803571-76-7

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

3
Patents

211.08202 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.089296 142.2
[M+Na]+ 234.071238 148.2
[M-H]- 210.074744 139.7
[M+NH4]+ 229.115843 161.5
[M+K]+ 250.045178 146.2
[M+H-H2O]+ 194.079280 135.7
[M+HCOO]- 256.080221 156.5
[M+CH3COO]- 270.095871 183.7
[M+Na-2H]- 232.056686 145.0
[M]+ 211.08147142 131.9
[M]- 211.08256858 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.