CID 90936162

Hept-6-yne-1-sulfonamide

Structural Information

Molecular Formula

C₇H₁₃NO₂S

SMILES

C#CCCCCCS(=O)(=O)N

InChI

InChI=1S/C7H13NO2S/c1-2-3-4-5-6-7-11(8,9)10/h1H,3-7H2,(H2,8,9,10)

InChIKey

FILKOYJQYAZQCK-UHFFFAOYSA-N

Compound name

hept-6-yne-1-sulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 175.0667 Da
Monoisotopic Mass: 0.8
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]+	176.07398	142.3
[M+Na]+	198.05592	151.4
[M-H]-	174.05942	142.2
[M+NH4]+	193.10052	160.5
[M+K]+	214.02986	149.3
[M+H-H2O]+	158.06396	131.5
[M+HCOO]-	220.06490	154.8
[M+CH3COO]-	234.08055	187.4
[M+Na-2H]-	196.04137	144.4
[M]+	175.06615	139.1
[M]-	175.06725	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe