CID 165870315

Hept-6-yne-1-sulfonyl chloride

Structural Information

Molecular Formula

C₇H₁₁ClO₂S

SMILES

C#CCCCCCS(=O)(=O)Cl

InChI

InChI=1S/C7H11ClO2S/c1-2-3-4-5-6-7-11(8,9)10/h1H,3-7H2

InChIKey

XBPLCWBOOCICJY-UHFFFAOYSA-N

Compound name

hept-6-yne-1-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 194.01683 Da
Monoisotopic Mass: 2.2
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]+	195.02411	141.7
[M+Na]+	217.00605	152.7
[M-H]-	193.00955	142.7
[M+NH4]+	212.05065	160.9
[M+K]+	232.97999	149.0
[M+H-H2O]+	177.01409	132.6
[M+HCOO]-	239.01503	150.2
[M+CH3COO]-	253.03068	187.2
[M+Na-2H]-	214.99150	144.4
[M]+	194.01628	141.9
[M]-	194.01738	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.