CID 209445

19872-09-4

Structural Information

Molecular Formula
C7H17NO6S4
SMILES
C(CS(=O)(=O)O)N(CCS(=O)(=O)O)CC(CS)S
InChI
InChI=1S/C7H17NO6S4/c9-17(10,11)3-1-8(5-7(16)6-15)2-4-18(12,13)14/h7,15-16H,1-6H2,(H,9,10,11)(H,12,13,14)
InChIKey
UITWYEGRFHKCFZ-UHFFFAOYSA-N
Compound name
2-[2,3-bis(sulfanyl)propyl-(2-sulfoethyl)amino]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.99387 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.00115 173.7
[M+Na]+ 361.98309 175.5
[M+NH4]+ 357.02769 177.1
[M+K]+ 377.95703 169.1
[M-H]- 337.98659 168.9
[M+Na-2H]- 359.96854 170.3
[M]+ 338.99332 173.8
[M]- 338.99442 173.8
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.