CID 483639

4-[(3,4-difluorophenyl)methylthio]pyridine-2-carbonitrile

Structural Information

Molecular Formula
C13H8F2N2S
SMILES
C1=CC(=C(C=C1CSC2=CC(=NC=C2)C#N)F)F
InChI
InChI=1S/C13H8F2N2S/c14-12-2-1-9(5-13(12)15)8-18-11-3-4-17-10(6-11)7-16/h1-6H,8H2
InChIKey
PPSWNBGRGIYDHZ-UHFFFAOYSA-N
Compound name
4-[(3,4-difluorophenyl)methylsulfanyl]pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

262.03763 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.04491 154.1
[M+Na]+ 285.02685 166.3
[M-H]- 261.03035 156.7
[M+NH4]+ 280.07145 168.7
[M+K]+ 301.00079 159.9
[M+H-H2O]+ 245.03489 138.6
[M+HCOO]- 307.03583 167.1
[M+CH3COO]- 321.05148 164.7
[M+Na-2H]- 283.01230 156.1
[M]+ 262.03708 149.3
[M]- 262.03818 149.3
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

No patent data available for this compound.