CID 3378603

Phenylacetyl disulfide

Structural Information

Molecular Formula

C₁₆H₁₄O₂S₂

SMILES

C1=CC=C(C=C1)CC(=O)SSC(=O)CC2=CC=CC=C2

InChI

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

InChIKey

IXGZXXBJSZISOO-UHFFFAOYSA-N

Compound name

S-(2-phenylacetyl)sulfanyl 2-phenylethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 2467
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	164.2
[M+Na]+	325.03274	176.8
[M+NH4]+	320.07734	173.1
[M+K]+	341.00668	165.5
[M-H]-	301.03624	168.6
[M+Na-2H]-	323.01819	172.1
[M]+	302.04297	168.3
[M]-	302.04407	168.3

Literature stripe

literature stripe

Patent stripe

patents stripe