CID 34164

28122-80-7

Structural Information

Molecular Formula

C₁₃H₉BrOS

SMILES

C1=CC=C(C=C1)C(=O)SC2=CC=C(C=C2)Br

InChI

InChI=1S/C13H9BrOS/c14-11-6-8-12(9-7-11)16-13(15)10-4-2-1-3-5-10/h1-9H

InChIKey

SMAUCUNUIDJINO-UHFFFAOYSA-N

Compound name

S-(4-bromophenyl) benzenecarbothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 291.95575 Da
Monoisotopic Mass: 4.6
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]+	292.963026	148.0
[M+Na]+	314.944968	159.8
[M-H]-	290.948474	157.7
[M+NH4]+	309.989573	167.9
[M+K]+	330.918908	147.4
[M+H-H2O]+	274.953010	148.1
[M+HCOO]-	336.953951	165.1
[M+CH3COO]-	350.969601	194.9
[M+Na-2H]-	312.930416	153.6
[M]+	291.95520142	168.2
[M]-	291.95629858	168.2

Literature stripe

literature stripe

Patent stripe

patents stripe