CID 91804333

4-(ethylsulfanyl)-3-methylbut-1-yne

Structural Information

Molecular Formula

C₇H₁₂S

SMILES

CCSCC(C)C#C

InChI

InChI=1S/C7H12S/c1-4-7(3)6-8-5-2/h1,7H,5-6H2,2-3H3

InChIKey

XHRZPFAQVGVXET-UHFFFAOYSA-N

Compound name

4-ethylsulfanyl-3-methylbut-1-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 128.06598 Da
Monoisotopic Mass: 2.1
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]+	129.07326	121.8
[M+Na]+	151.05520	132.3
[M+NH4]+	146.09980	127.6
[M+K]+	167.02914	122.1
[M-H]-	127.05870	114.8
[M+Na-2H]-	149.04065	123.4
[M]+	128.06543	120.9
[M]-	128.06653	120.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe