CID 11459208

Benzyl benzodithioate

Structural Information

Molecular Formula

C₁₄H₁₂S₂

SMILES

C1=CC=C(C=C1)CSC(=S)C2=CC=CC=C2

InChI

InChI=1S/C14H12S2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2

InChIKey

ZCKPFAYILJKXAT-UHFFFAOYSA-N

Compound name

benzyl benzenecarbodithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1117
Patents: 244.03804 Da
Monoisotopic Mass: 4.4
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]+	245.045316	150.4
[M+Na]+	267.027258	158.0
[M-H]-	243.030764	156.7
[M+NH4]+	262.071863	168.4
[M+K]+	283.001198	151.7
[M+H-H2O]+	227.035300	143.8
[M+HCOO]-	289.036241	163.4
[M+CH3COO]-	303.051891	162.3
[M+Na-2H]-	265.012706	152.2
[M]+	244.03749142	151.2
[M]-	244.03858858	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe