CID 483641

4-[(2-fluoro-6-nitrophenyl)methylthio]pyridine-2-carbonitrile

Structural Information

Molecular Formula
C13H8FN3O2S
SMILES
C1=CC(=C(C(=C1)F)CSC2=CC(=NC=C2)C#N)[N+](=O)[O-]
InChI
InChI=1S/C13H8FN3O2S/c14-12-2-1-3-13(17(18)19)11(12)8-20-10-4-5-16-9(6-10)7-15/h1-6H,8H2
InChIKey
XVJVOBFRQCKDQO-UHFFFAOYSA-N
Compound name
4-[(2-fluoro-6-nitrophenyl)methylsulfanyl]pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

289.03214 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.03942 167.3
[M+Na]+ 312.02136 177.2
[M-H]- 288.02486 170.7
[M+NH4]+ 307.06596 179.5
[M+K]+ 327.99530 168.0
[M+H-H2O]+ 272.02940 155.9
[M+HCOO]- 334.03034 181.7
[M+CH3COO]- 348.04599 205.0
[M+Na-2H]- 310.00681 170.4
[M]+ 289.03159 161.6
[M]- 289.03269 161.6
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.