CID 501100

62381-94-6

Structural Information

Molecular Formula

C₁₂H₁₀FNO₂S

SMILES

C1=CC=[N+](C(=C1)S(=O)CC2=CC=C(C=C2)F)[O-]

InChI

InChI=1S/C12H10FNO2S/c13-11-6-4-10(5-7-11)9-17(16)12-3-1-2-8-14(12)15/h1-8H,9H2

InChIKey

QXYCQXJHYVFAIC-UHFFFAOYSA-N

Compound name

2-[(4-fluorophenyl)methylsulfinyl]-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 251.04163 Da
Monoisotopic Mass: 1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	252.048906	149.6
[M+Na]+	274.030848	158.0
[M-H]-	250.034354	152.9
[M+NH4]+	269.075453	164.7
[M+K]+	290.004788	148.4
[M+H-H2O]+	234.038890	145.9
[M+HCOO]-	296.039831	165.8
[M+CH3COO]-	310.055481	181.7
[M+Na-2H]-	272.016296	153.9
[M]+	251.04108142	147.6
[M]-	251.04217858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe