CID 123229

Allyl ethyl sulfide

Structural Information

Molecular Formula

C₅H₁₀S

SMILES

CCSCC=C

InChI

InChI=1S/C5H10S/c1-3-5-6-4-2/h3H,1,4-5H2,2H3

InChIKey

NOJXPGXFDASWEI-UHFFFAOYSA-N

Compound name

3-ethylsulfanylprop-1-ene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 724
Patents: 102.05032 Da
Monoisotopic Mass: 1.9
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]+	103.057596	118.1
[M+Na]+	125.039538	126.2
[M-H]-	101.043044	118.9
[M+NH4]+	120.084143	142.1
[M+K]+	141.013478	124.8
[M+H-H2O]+	85.047580	113.9
[M+HCOO]-	147.048521	136.9
[M+CH3COO]-	161.064171	167.4
[M+Na-2H]-	123.024986	122.1
[M]+	102.04977142	120.4
[M]-	102.05086858	120.4

Literature stripe

literature stripe

Patent stripe

patents stripe