CID 82369017

3-(propane-2-sulfonyl)prop-1-yne

Structural Information

Molecular Formula

C₆H₁₀O₂S

SMILES

CC(C)S(=O)(=O)CC#C

InChI

InChI=1S/C6H10O2S/c1-4-5-9(7,8)6(2)3/h1,6H,5H2,2-3H3

InChIKey

ZSCWRZMIGXTAKX-UHFFFAOYSA-N

Compound name

2-prop-2-ynylsulfonylpropane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 146.04015 Da
Monoisotopic Mass: 0.5
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]+	147.047426	133.6
[M+Na]+	169.029368	143.8
[M-H]-	145.032874	134.6
[M+NH4]+	164.073973	153.5
[M+K]+	185.003308	142.7
[M+H-H2O]+	129.037410	123.6
[M+HCOO]-	191.038351	145.3
[M+CH3COO]-	205.054001	181.8
[M+Na-2H]-	167.014816	135.9
[M]+	146.03960142	131.3
[M]-	146.04069858	131.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe