CID 90596

Benzenepropanethiol

Structural Information

Molecular Formula

C₉H₁₂S

SMILES

C1=CC=C(C=C1)CCCS

InChI

InChI=1S/C9H12S/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2

InChIKey

IUSDGVJFDZRIBR-UHFFFAOYSA-N

Compound name

3-phenylpropane-1-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1205
Patents: 152.06598 Da
Monoisotopic Mass: 3.2
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]+	153.07326	130.6
[M+Na]+	175.05520	144.0
[M+NH4]+	170.09980	141.2
[M+K]+	191.02914	133.9
[M-H]-	151.05870	134.4
[M+Na-2H]-	173.04065	138.5
[M]+	152.06543	134.2
[M]-	152.06653	134.2

Literature stripe

literature stripe

Patent stripe

patents stripe