CID 127076

Taumustine

Structural Information

Molecular Formula

C₆H₁₃Cl₂NO₃S

SMILES

C(CS(=O)(=O)O)N(CCCl)CCCl

InChI

InChI=1S/C6H13Cl2NO3S/c7-1-3-9(4-2-8)5-6-13(10,11)12/h1-6H2,(H,10,11,12)

InChIKey

HJKWURIJRYSWSR-UHFFFAOYSA-N

Compound name

2-[bis(2-chloroethyl)amino]ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 7
Patents: 248.99931 Da
Monoisotopic Mass: -1.9
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	147.7
[M+Na]+	271.98853	155.2
[M-H]-	247.99203	148.0
[M+NH4]+	267.03313	166.4
[M+K]+	287.96247	151.2
[M+H-H2O]+	231.99657	144.8
[M+HCOO]-	293.99751	156.2
[M+CH3COO]-	308.01316	189.7
[M+Na-2H]-	269.97398	150.3
[M]+	248.99876	154.4
[M]-	248.99986	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe