CID 3054696

Brn 5419880

Structural Information

Molecular Formula
C9H11N3S2
SMILES
C1=CC2=NSN=C2C=C1CNCCS
InChI
InChI=1S/C9H11N3S2/c13-4-3-10-6-7-1-2-8-9(5-7)12-14-11-8/h1-2,5,10,13H,3-4,6H2
InChIKey
IIUYDALZFUPUPG-UHFFFAOYSA-N
Compound name
2-(2,1,3-benzothiadiazol-5-ylmethylamino)ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.03944 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.04672 141.5
[M+Na]+ 248.02866 152.8
[M-H]- 224.03216 144.1
[M+NH4]+ 243.07326 161.2
[M+K]+ 264.00260 147.7
[M+H-H2O]+ 208.03670 135.4
[M+HCOO]- 270.03764 156.1
[M+CH3COO]- 284.05329 154.6
[M+Na-2H]- 246.01411 145.8
[M]+ 225.03889 146.6
[M]- 225.03999 146.6
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.