CID 477450

2-(2-chloro-6-fluoro-benzylsulfanyl)-isonicotinonitrile

Structural Information

Molecular Formula
C13H8ClFN2S
SMILES
C1=CC(=C(C(=C1)Cl)CSC2=NC=CC(=C2)C#N)F
InChI
InChI=1S/C13H8ClFN2S/c14-11-2-1-3-12(15)10(11)8-18-13-6-9(7-16)4-5-17-13/h1-6H,8H2
InChIKey
XPHDPADIIVDBSZ-UHFFFAOYSA-N
Compound name
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0081 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.01538 158.6
[M+Na]+ 300.99732 171.6
[M-H]- 277.00082 162.5
[M+NH4]+ 296.04192 173.6
[M+K]+ 316.97126 164.0
[M+H-H2O]+ 261.00536 144.7
[M+HCOO]- 323.00630 168.5
[M+CH3COO]- 337.02195 169.4
[M+Na-2H]- 298.98277 160.7
[M]+ 278.00755 156.7
[M]- 278.00865 156.7
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.