CID 13615013

106032-19-3

Structural Information

Molecular Formula

C₁₃H₇FO₂S

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3S2)O)F

InChI

InChI=1S/C13H7FO2S/c14-8-5-6-9(15)13-11(8)12(16)7-3-1-2-4-10(7)17-13/h1-6,15H

InChIKey

AUHIKFMUZNXFKJ-UHFFFAOYSA-N

Compound name

1-fluoro-4-hydroxythioxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 246.01508 Da
Monoisotopic Mass: 3.2
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]+	247.02236	144.7
[M+Na]+	269.00430	157.9
[M-H]-	245.00780	149.2
[M+NH4]+	264.04890	164.9
[M+K]+	284.97824	151.9
[M+H-H2O]+	229.01234	138.3
[M+HCOO]-	291.01328	162.1
[M+CH3COO]-	305.02893	158.7
[M+Na-2H]-	266.98975	151.9
[M]+	246.01453	148.4
[M]-	246.01563	148.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe