CID 3054691

Ethanethiol, 2-((2,1,3-benzothia(s(sup iv))diazol-4-yl)methylamino)-, hydrogen sulfate, sodium salt

Structural Information

Molecular Formula
C9H11N3O3S3
SMILES
C1=CC2=NSN=C2C(=C1)CNCCSS(=O)(=O)O
InChI
InChI=1S/C9H11N3O3S3/c13-18(14,15)16-5-4-10-6-7-2-1-3-8-9(7)12-17-11-8/h1-3,10H,4-6H2,(H,13,14,15)
InChIKey
XUOCJUZYCSWNRQ-UHFFFAOYSA-N
Compound name
4-[(2-sulfosulfanylethylamino)methyl]-2,1,3-benzothiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.99625 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.00353 162.3
[M+Na]+ 327.98547 171.2
[M+NH4]+ 323.03007 169.0
[M+K]+ 343.95941 162.9
[M-H]- 303.98897 162.1
[M+Na-2H]- 325.97092 164.9
[M]+ 304.99570 164.6
[M]- 304.99680 164.6
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.