CID 15361230

Benzyl thioacetate

Structural Information

Molecular Formula

SMILES

CC(=S)OCC1=CC=CC=C1

InChI

InChI=1S/C9H10OS/c1-8(11)10-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey

MNMWCDPRBHPWAW-UHFFFAOYSA-N

Compound name

O-benzyl ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 81
Patents: 166.04524 Da
Monoisotopic Mass: 2.6
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]+	167.05252	133.0
[M+Na]+	189.03446	140.8
[M-H]-	165.03796	137.0
[M+NH4]+	184.07906	154.2
[M+K]+	205.00840	138.3
[M+H-H2O]+	149.04250	127.5
[M+HCOO]-	211.04344	151.7
[M+CH3COO]-	225.05909	176.6
[M+Na-2H]-	187.01991	136.7
[M]+	166.04469	135.1
[M]-	166.04579	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe