CID 3018566

75032-91-6

Structural Information

Molecular Formula

C₇H₁₂O₅S

SMILES

C(COCC#CCO)CS(=O)(=O)O

InChI

InChI=1S/C7H12O5S/c8-4-1-2-5-12-6-3-7-13(9,10)11/h8H,3-7H2,(H,9,10,11)

InChIKey

KFHPCSKUGKYLQC-UHFFFAOYSA-N

Compound name

3-(4-hydroxybut-2-ynoxy)propane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 208.04054 Da
Monoisotopic Mass: -1.3
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]+	209.047816	147.3
[M+Na]+	231.029758	156.2
[M-H]-	207.033264	145.2
[M+NH4]+	226.074363	163.5
[M+K]+	247.003698	154.3
[M+H-H2O]+	191.037800	136.9
[M+HCOO]-	253.038741	157.6
[M+CH3COO]-	267.054391	183.4
[M+Na-2H]-	229.015206	149.7
[M]+	208.03999142	146.2
[M]-	208.04108858	146.2

Literature stripe

literature stripe

Patent stripe

patents stripe