CID 461528

Chembl153695

Structural Information

Molecular Formula
C13H9NO3S2
SMILES
C1OC2=C(O1)C=C(C=C2)N3SC4=CC=CC=C4[S@@]3=O
InChI
InChI=1S/C13H9NO3S2/c15-19-13-4-2-1-3-12(13)18-14(19)9-5-6-10-11(7-9)17-8-16-10/h1-7H,8H2/t19-/m0/s1
InChIKey
CHLNGHNJFWAWRU-IBGZPJMESA-N
Compound name
(1S)-2-(1,3-benzodioxol-5-yl)-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.00238 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.00966 158.0
[M+Na]+ 313.99160 170.6
[M-H]- 289.99510 167.8
[M+NH4]+ 309.03620 177.0
[M+K]+ 329.96554 168.6
[M+H-H2O]+ 273.99964 155.1
[M+HCOO]- 336.00058 170.0
[M+CH3COO]- 350.01623 171.8
[M+Na-2H]- 311.97705 160.3
[M]+ 291.00183 164.0
[M]- 291.00293 164.0
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.