CID 79180

5296-64-0

Structural Information

Molecular Formula

C₉H₁₀S

SMILES

C=CCSC1=CC=CC=C1

InChI

InChI=1S/C9H10S/c1-2-8-10-9-6-4-3-5-7-9/h2-7H,1,8H2

InChIKey

QGNRLAFFKKBSIM-UHFFFAOYSA-N

Compound name

prop-2-enylsulfanylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1116
Patents: 150.05032 Da
Monoisotopic Mass: 3.5
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]+	151.05760	128.5
[M+Na]+	173.03954	136.6
[M-H]-	149.04304	132.4
[M+NH4]+	168.08414	150.4
[M+K]+	189.01348	133.3
[M+H-H2O]+	133.04758	123.1
[M+HCOO]-	195.04852	148.0
[M+CH3COO]-	209.06417	174.5
[M+Na-2H]-	171.02499	133.3
[M]+	150.04977	129.9
[M]-	150.05087	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe