CID 13347620

4-(ethylsulfanyl)but-1-yne

Structural Information

Molecular Formula

C₆H₁₀S

SMILES

CCSCCC#C

InChI

InChI=1S/C6H10S/c1-3-5-6-7-4-2/h1H,4-6H2,2H3

InChIKey

FGHVAHPYAFIQFO-UHFFFAOYSA-N

Compound name

4-ethylsulfanylbut-1-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
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	122.3
[M+Na]+	137.03954	132.4
[M-H]-	113.04304	123.2
[M+NH4]+	132.08414	143.6
[M+K]+	153.01348	130.8
[M+H-H2O]+	97.047580	112.3
[M+HCOO]-	159.04852	135.7
[M+CH3COO]-	173.06417	179.1
[M+Na-2H]-	135.02499	125.7
[M]+	114.04977	120.0
[M]-	114.05087	120.0

Literature stripe

literature stripe

Patent stripe

patents stripe