CID 208210

Ethanethiol, 2-(4-(3-oxo-1,2-benzisothiazolin-2-yl)butylamino)-, s,s-dioxide, hydrobromide

Structural Information

Molecular Formula
C13H18N2O3S2
SMILES
C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CCCCNCCS
InChI
InChI=1S/C13H18N2O3S2/c16-13-11-5-1-2-6-12(11)20(17,18)15(13)9-4-3-7-14-8-10-19/h1-2,5-6,14,19H,3-4,7-10H2
InChIKey
QFOIHWSHFMNFSM-UHFFFAOYSA-N
Compound name
1,1-dioxo-2-[4-(2-sulfanylethylamino)butyl]-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.0759 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.083176 165.5
[M+Na]+ 337.065118 174.7
[M-H]- 313.068624 168.2
[M+NH4]+ 332.109723 184.3
[M+K]+ 353.039058 169.2
[M+H-H2O]+ 297.073160 160.2
[M+HCOO]- 359.074101 177.9
[M+CH3COO]- 373.089751 203.5
[M+Na-2H]- 335.050566 167.5
[M]+ 314.07535142 171.9
[M]- 314.07644858 171.9
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.