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 161.9
[M+Na]+ 327.98547 172.2
[M-H]- 303.98897 162.0
[M+NH4]+ 323.03007 176.8
[M+K]+ 343.95941 164.9
[M+H-H2O]+ 287.99351 156.7
[M+HCOO]- 349.99445 168.6
[M+CH3COO]- 364.01010 196.2
[M+Na-2H]- 325.97092 166.5
[M]+ 304.99570 166.4
[M]- 304.99680 166.4
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.