CID 385964

Benzoylmethyl disulfide

Structural Information

Molecular Formula

C₁₆H₁₄O₂S₂

SMILES

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

InChI

InChI=1S/C16H14O2S2/c17-15(13-7-3-1-4-8-13)11-19-20-12-16(18)14-9-5-2-6-10-14/h1-10H,11-12H2

InChIKey

PTEHRJFFCZRFGS-UHFFFAOYSA-N

Compound name

2-(phenacyldisulfanyl)-1-phenylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 85
Patents: 302.04352 Da
Monoisotopic Mass: 3.7
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]+	303.05080	166.9
[M+Na]+	325.03274	172.9
[M-H]-	301.03624	172.6
[M+NH4]+	320.07734	181.9
[M+K]+	341.00668	166.9
[M+H-H2O]+	285.04078	159.4
[M+HCOO]-	347.04172	178.7
[M+CH3COO]-	361.05737	200.3
[M+Na-2H]-	323.01819	167.0
[M]+	302.04297	169.9
[M]-	302.04407	169.9

Literature stripe

literature stripe

Patent stripe

patents stripe