CID 89829

1-heptanesulfonic acid

Structural Information

Molecular Formula

C₇H₁₆O₃S

SMILES

CCCCCCCS(=O)(=O)O

InChI

InChI=1S/C7H16O3S/c1-2-3-4-5-6-7-11(8,9)10/h2-7H2,1H3,(H,8,9,10)

InChIKey

AKRQHOWXVSDJEF-UHFFFAOYSA-N

Compound name

heptane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 77
References: 7726
Patents: 180.08202 Da
Monoisotopic Mass: 2.0
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]+	181.08930	138.7
[M+Na]+	203.07124	145.7
[M-H]-	179.07474	137.6
[M+NH4]+	198.11584	158.6
[M+K]+	219.04518	143.6
[M+H-H2O]+	163.07928	134.1
[M+HCOO]-	225.08022	154.7
[M+CH3COO]-	239.09587	175.9
[M+Na-2H]-	201.05669	141.9
[M]+	180.08147	142.9
[M]-	180.08257	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe