CID 13407

Benzene, (propylthio)-

Structural Information

Molecular Formula

C₉H₁₂S

SMILES

CCCSC1=CC=CC=C1

InChI

InChI=1S/C9H12S/c1-2-8-10-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChIKey

NWYDLOBJQIJDGH-UHFFFAOYSA-N

Compound name

propylsulfanylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1097
Patents: 152.06598 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]+	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