CID 66570358

1380300-60-6

Structural Information

Molecular Formula
C13H15F2NO2
SMILES
C1CC(CCC1(CC2=CC=CC=N2)C(=O)O)(F)F
InChI
InChI=1S/C13H15F2NO2/c14-13(15)6-4-12(5-7-13,11(17)18)9-10-3-1-2-8-16-10/h1-3,8H,4-7,9H2,(H,17,18)
InChIKey
YZMYZWISVDTSPP-UHFFFAOYSA-N
Compound name
4,4-difluoro-1-(pyridin-2-ylmethyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.10709 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.114366 156.0
[M+Na]+ 278.096308 162.5
[M-H]- 254.099814 157.0
[M+NH4]+ 273.140913 174.3
[M+K]+ 294.070248 159.2
[M+H-H2O]+ 238.104350 147.5
[M+HCOO]- 300.105291 171.1
[M+CH3COO]- 314.120941 190.0
[M+Na-2H]- 276.081756 160.2
[M]+ 255.10654142 149.6
[M]- 255.10763858 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.