CID 49937

Hexane-1-sulfonic acid

Structural Information

Molecular Formula

C₆H₁₄O₃S

SMILES

CCCCCCS(=O)(=O)O

InChI

InChI=1S/C6H14O3S/c1-2-3-4-5-6-10(7,8)9/h2-6H2,1H3,(H,7,8,9)

InChIKey

FYAQQULBLMNGAH-UHFFFAOYSA-N

Compound name

hexane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 37
References: 13812
Patents: 166.06636 Da
Monoisotopic Mass: 1.4
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]+	167.073636	134.2
[M+Na]+	189.055578	141.7
[M-H]-	165.059084	133.3
[M+NH4]+	184.100183	154.7
[M+K]+	205.029518	139.9
[M+H-H2O]+	149.063620	129.9
[M+HCOO]-	211.064561	150.6
[M+CH3COO]-	225.080211	172.9
[M+Na-2H]-	187.041026	137.9
[M]+	166.06581142	138.0
[M]-	166.06690858	138.0

Literature stripe

literature stripe

Patent stripe

patents stripe