CID 75479

2408-88-0

Structural Information

Molecular Formula

C₁₅H₁₄OS

SMILES

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

InChI

InChI=1S/C15H14OS/c16-15(14-9-5-2-6-10-14)12-17-11-13-7-3-1-4-8-13/h1-10H,11-12H2

InChIKey

OUNLDCIYHQIIQM-UHFFFAOYSA-N

Compound name

2-benzylsulfanyl-1-phenylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 240
Patents: 242.07654 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]+	243.08382	153.7
[M+Na]+	265.06576	160.3
[M-H]-	241.06926	160.1
[M+NH4]+	260.11036	171.3
[M+K]+	281.03970	155.6
[M+H-H2O]+	225.07380	146.4
[M+HCOO]-	287.07474	172.1
[M+CH3COO]-	301.09039	190.9
[M+Na-2H]-	263.05121	157.0
[M]+	242.07599	155.4
[M]-	242.07709	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe