CID 44570123

Chembl464232

Structural Information

Molecular Formula

C₆H₁₃Cl₂NO₅S₂

SMILES

CC(C)(CS(=O)(=O)CCS(=O)(=O)O)N(Cl)Cl

InChI

InChI=1S/C6H13Cl2NO5S2/c1-6(2,9(7)8)5-15(10,11)3-4-16(12,13)14/h3-5H2,1-2H3,(H,12,13,14)

InChIKey

TZBSDEBLISKXFE-UHFFFAOYSA-N

Compound name

2-[2-(dichloroamino)-2-methylpropyl]sulfonylethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 7
Patents: 312.9612 Da
Monoisotopic Mass: -2.5
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]+	313.96848	159.8
[M+Na]+	335.95042	166.6
[M-H]-	311.95392	160.3
[M+NH4]+	330.99502	175.4
[M+K]+	351.92436	162.1
[M+H-H2O]+	295.95846	157.1
[M+HCOO]-	357.95940	160.6
[M+CH3COO]-	371.97505	197.4
[M+Na-2H]-	333.93587	163.5
[M]+	312.96065	166.9
[M]-	312.96175	166.9

Literature stripe

literature stripe

Patent stripe

patents stripe