CID 15593708

3-bromo-9h-thioxanthen-9-one

Structural Information

Molecular Formula

C₁₃H₇BrOS

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(S2)C=C(C=C3)Br

InChI

InChI=1S/C13H7BrOS/c14-8-5-6-10-12(7-8)16-11-4-2-1-3-9(11)13(10)15/h1-7H

InChIKey

OFMHWHCQUXKSFK-UHFFFAOYSA-N

Compound name

3-bromothioxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 289.9401 Da
Monoisotopic Mass: 4.7
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]+	290.94738	143.5
[M+Na]+	312.92932	159.1
[M-H]-	288.93282	152.8
[M+NH4]+	307.97392	166.2
[M+K]+	328.90326	146.4
[M+H-H2O]+	272.93736	144.6
[M+HCOO]-	334.93830	161.2
[M+CH3COO]-	348.95395	159.9
[M+Na-2H]-	310.91477	153.6
[M]+	289.93955	166.5
[M]-	289.94065	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe