CID 78708

Isopropyl n-propyl sulfide

Structural Information

Molecular Formula

C₆H₁₄S

SMILES

CCCSC(C)C

InChI

InChI=1S/C6H14S/c1-4-5-7-6(2)3/h6H,4-5H2,1-3H3

InChIKey

BDFDQOJJDDORSR-UHFFFAOYSA-N

Compound name

1-propan-2-ylsulfanylpropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 307
Patents: 118.08162 Da
Monoisotopic Mass: 2.6
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]+	119.08890	125.6
[M+Na]+	141.07084	136.2
[M+NH4]+	136.11544	135.2
[M+K]+	157.04478	128.1
[M-H]-	117.07434	126.4
[M+Na-2H]-	139.05629	129.4
[M]+	118.08107	127.8
[M]-	118.08217	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe