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]+	129.073256	127.4
[M+Na]+	151.055198	136.9
[M-H]-	127.058704	128.2
[M+NH4]+	146.099803	148.2
[M+K]+	167.029138	135.4
[M+H-H2O]+	111.063240	117.3
[M+HCOO]-	173.064181	139.6
[M+CH3COO]-	187.079831	182.5
[M+Na-2H]-	149.040646	129.2
[M]+	128.06543142	124.9
[M]-	128.06652858	124.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe