CID 461505

Chembl348294

Structural Information

Molecular Formula
C11H9NOS3
SMILES
C1=CC=C2C(=C1)SN(S2=O)CC3=CC=CS3
InChI
InChI=1S/C11H9NOS3/c13-16-11-6-2-1-5-10(11)15-12(16)8-9-4-3-7-14-9/h1-7H,8H2
InChIKey
WIBIRGVUNXQCRO-UHFFFAOYSA-N
Compound name
2-(thiophen-2-ylmethyl)-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

266.98462 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.99190 155.4
[M+Na]+ 289.97384 168.0
[M-H]- 265.97734 162.3
[M+NH4]+ 285.01844 176.7
[M+K]+ 305.94778 162.2
[M+H-H2O]+ 249.98188 151.8
[M+HCOO]- 311.98282 164.6
[M+CH3COO]- 325.99847 168.3
[M+Na-2H]- 287.95929 154.6
[M]+ 266.98407 158.8
[M]- 266.98517 158.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe