CID 477442

2-(3-fluoro-benzylsulfanyl)-isonicotinonitrile

Structural Information

Molecular Formula
C13H9FN2S
SMILES
C1=CC(=CC(=C1)F)CSC2=NC=CC(=C2)C#N
InChI
InChI=1S/C13H9FN2S/c14-12-3-1-2-11(6-12)9-17-13-7-10(8-15)4-5-16-13/h1-7H,9H2
InChIKey
WXJLRHBRRKWMGA-UHFFFAOYSA-N
Compound name
2-[(3-fluorophenyl)methylsulfanyl]pyridine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.04704 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05432 153.6
[M+Na]+ 267.03626 165.1
[M-H]- 243.03976 157.2
[M+NH4]+ 262.08086 168.7
[M+K]+ 283.01020 159.0
[M+H-H2O]+ 227.04430 138.8
[M+HCOO]- 289.04524 167.5
[M+CH3COO]- 303.06089 164.4
[M+Na-2H]- 265.02171 156.6
[M]+ 244.04649 149.4
[M]- 244.04759 149.4
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.