CID 501164

(4-fluoro-phenyl)-(1-oxy-pyridine-2-sulfinyl)-acetonitrile

Structural Information

Molecular Formula
C13H9FN2O2S
SMILES
C1=CC=[N+](C(=C1)S(=O)C(C#N)C2=CC=C(C=C2)F)[O-]
InChI
InChI=1S/C13H9FN2O2S/c14-11-6-4-10(5-7-11)12(9-15)19(18)13-3-1-2-8-16(13)17/h1-8,12H
InChIKey
HFNYGTZCONSXPW-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfinylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.03687 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.04415 165.2
[M+Na]+ 299.02609 174.7
[M-H]- 275.02959 167.4
[M+NH4]+ 294.07069 177.4
[M+K]+ 315.00003 165.0
[M+H-H2O]+ 259.03413 154.4
[M+HCOO]- 321.03507 176.7
[M+CH3COO]- 335.05072 198.1
[M+Na-2H]- 297.01154 167.0
[M]+ 276.03632 157.8
[M]- 276.03742 157.8
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.