CID 98781

Allyl propyl sulfide

Structural Information

Molecular Formula

C₆H₁₂S

SMILES

CCCSCC=C

InChI

InChI=1S/C6H12S/c1-3-5-7-6-4-2/h3H,1,4-6H2,2H3

InChIKey

JMLIYQJQKZYHDQ-UHFFFAOYSA-N

Compound name

1-prop-2-enylsulfanylpropane

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 111
Patents: 116.06597 Da
Monoisotopic Mass: 2.4
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]+	117.073246	122.6
[M+Na]+	139.055188	130.2
[M-H]-	115.058694	123.2
[M+NH4]+	134.099793	146.0
[M+K]+	155.029128	128.6
[M+H-H2O]+	99.063230	118.2
[M+HCOO]-	161.064171	141.1
[M+CH3COO]-	175.079821	170.4
[M+Na-2H]-	137.040636	126.1
[M]+	116.06542142	125.3
[M]-	116.06651858	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe