CID 66570363

4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C13H15F2NO2
SMILES
C1CC(CCC1(CC2=CC=NC=C2)C(=O)O)(F)F
InChI
InChI=1S/C13H15F2NO2/c14-13(15)5-3-12(4-6-13,11(17)18)9-10-1-7-16-8-2-10/h1-2,7-8H,3-6,9H2,(H,17,18)
InChIKey
PYHSUDMMUHFTMX-UHFFFAOYSA-N
Compound name
4,4-difluoro-1-(pyridin-4-ylmethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.10709 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.11437 156.0
[M+Na]+ 278.09631 162.5
[M-H]- 254.09981 157.0
[M+NH4]+ 273.14091 174.3
[M+K]+ 294.07025 159.2
[M+H-H2O]+ 238.10435 147.5
[M+HCOO]- 300.10529 171.1
[M+CH3COO]- 314.12094 190.0
[M+Na-2H]- 276.08176 160.2
[M]+ 255.10654 149.6
[M]- 255.10764 149.6
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.