CID 303401

Isopropyl propargyl sulfide

Structural Information

Molecular Formula

C₆H₁₀S

SMILES

CC(C)SCC#C

InChI

InChI=1S/C6H10S/c1-4-5-7-6(2)3/h1,6H,5H2,2-3H3

InChIKey

LIIXPZMKZWEJRJ-UHFFFAOYSA-N

Compound name

2-prop-2-ynylsulfanylpropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 114.05032 Da
Monoisotopic Mass: 1.8
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]+	115.05760	117.9
[M+Na]+	137.03954	128.6
[M+NH4]+	132.08414	123.8
[M+K]+	153.01348	118.6
[M-H]-	113.04304	110.9
[M+Na-2H]-	135.02499	119.7
[M]+	114.04977	117.1
[M]-	114.05087	117.1

Literature stripe

literature stripe

Patent stripe

patents stripe