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: 1483
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	129.5
[M+Na]+	175.05520	137.3
[M-H]-	151.05870	133.3
[M+NH4]+	170.09980	151.4
[M+K]+	191.02914	134.6
[M+H-H2O]+	135.06324	124.0
[M+HCOO]-	197.06418	148.8
[M+CH3COO]-	211.07983	175.5
[M+Na-2H]-	173.04065	134.3
[M]+	152.06543	131.6
[M]-	152.06653	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe