CID 100902

58965-16-5

Structural Information

Molecular Formula

C₇H₁₆O₅S

SMILES

CCCCOCC(CS(=O)(=O)O)O

InChI

InChI=1S/C7H16O5S/c1-2-3-4-12-5-7(8)6-13(9,10)11/h7-8H,2-6H2,1H3,(H,9,10,11)

InChIKey

QCCDIDQQITZPMZ-UHFFFAOYSA-N

Compound name

3-butoxy-2-hydroxypropane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 212.07184 Da
Monoisotopic Mass: -0.4
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]+	213.07912	145.0
[M+Na]+	235.06106	150.9
[M-H]-	211.06456	142.3
[M+NH4]+	230.10566	162.6
[M+K]+	251.03500	149.4
[M+H-H2O]+	195.06910	140.2
[M+HCOO]-	257.07004	158.9
[M+CH3COO]-	271.08569	178.3
[M+Na-2H]-	233.04651	147.0
[M]+	212.07129	149.5
[M]-	212.07239	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe