CID 119022

Butane-1,4-disulfonic acid

Structural Information

Molecular Formula

C₄H₁₀O₆S₂

SMILES

C(CCS(=O)(=O)O)CS(=O)(=O)O

InChI

InChI=1S/C4H10O6S2/c5-11(6,7)3-1-2-4-12(8,9)10/h1-4H2,(H,5,6,7)(H,8,9,10)

InChIKey

VERAMNDAEAQRGS-UHFFFAOYSA-N

Compound name

butane-1,4-disulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 38
References: 1708
Patents: 217.99188 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]+	218.99916	142.8
[M+Na]+	240.98110	149.9
[M-H]-	216.98460	140.0
[M+NH4]+	236.02570	159.7
[M+K]+	256.95504	146.3
[M+H-H2O]+	200.98914	138.2
[M+HCOO]-	262.99008	151.8
[M+CH3COO]-	277.00573	174.5
[M+Na-2H]-	238.96655	146.3
[M]+	217.99133	146.6
[M]-	217.99243	146.6

Literature stripe

literature stripe

Patent stripe

patents stripe