CID 44569929

Chembl466194

Structural Information

Molecular Formula

C₆H₁₃Cl₂NO₃S

SMILES

CC(C)(CCCS(=O)(=O)O)N(Cl)Cl

InChI

InChI=1S/C6H13Cl2NO3S/c1-6(2,9(7)8)4-3-5-13(10,11)12/h3-5H2,1-2H3,(H,10,11,12)

InChIKey

BLYSCLCVSXAFKF-UHFFFAOYSA-N

Compound name

4-(dichloroamino)-4-methylpentane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 248.99931 Da
Monoisotopic Mass: -1.2
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]+	250.00659	148.1
[M+Na]+	271.98853	155.8
[M-H]-	247.99203	148.7
[M+NH4]+	267.03313	166.8
[M+K]+	287.96247	152.3
[M+H-H2O]+	231.99657	145.6
[M+HCOO]-	293.99751	155.0
[M+CH3COO]-	308.01316	190.1
[M+Na-2H]-	269.97398	151.6
[M]+	248.99876	154.2
[M]-	248.99986	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe