CID 59185648

79797-12-9

Structural Information

Molecular Formula

C₇H₁₂O₂S

SMILES

CS(=O)(=O)CCCCC#C

InChI

InChI=1S/C7H12O2S/c1-3-4-5-6-7-10(2,8)9/h1H,4-7H2,2H3

InChIKey

DIGRYAWEQZYRAO-UHFFFAOYSA-N

Compound name

6-methylsulfonylhex-1-yne

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 160.0558 Da
Monoisotopic Mass: 0.9
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]+	161.063076	136.8
[M+Na]+	183.045018	147.0
[M-H]-	159.048524	137.6
[M+NH4]+	178.089623	156.3
[M+K]+	199.018958	145.2
[M+H-H2O]+	143.053060	126.7
[M+HCOO]-	205.054001	149.2
[M+CH3COO]-	219.069651	183.8
[M+Na-2H]-	181.030466	139.8
[M]+	160.05525142	135.5
[M]-	160.05634858	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe