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

6
Patents

248.99931 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.