CID 12569

Benzoyl disulfide

Structural Information

Molecular Formula

C₁₄H₁₀O₂S₂

SMILES

C1=CC=C(C=C1)C(=O)SSC(=O)C2=CC=CC=C2

InChI

InChI=1S/C14H10O2S2/c15-13(11-7-3-1-4-8-11)17-18-14(16)12-9-5-2-6-10-12/h1-10H

InChIKey

YYWLHHUMIIIZDH-UHFFFAOYSA-N

Compound name

S-benzoylsulfanyl benzenecarbothioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 1187
Patents: 274.0122 Da
Monoisotopic Mass: 3.8
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]+	275.01948	159.0
[M+Na]+	297.00142	166.2
[M-H]-	273.00492	165.3
[M+NH4]+	292.04602	175.4
[M+K]+	312.97536	160.7
[M+H-H2O]+	257.00946	152.1
[M+HCOO]-	319.01040	171.5
[M+CH3COO]-	333.02605	192.5
[M+Na-2H]-	294.98687	160.0
[M]+	274.01165	161.1
[M]-	274.01275	161.1

Literature stripe

literature stripe

Patent stripe

patents stripe