CID 13760

Benzothiazole, 2,2'-ethylenebis-

Structural Information

Molecular Formula
C16H12N2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)CCC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C16H12N2S2/c1-3-7-13-11(5-1)17-15(19-13)9-10-16-18-12-6-2-4-8-14(12)20-16/h1-8H,9-10H2
InChIKey
RBXSJZVTIQDHKO-UHFFFAOYSA-N
Compound name
2-[2-(1,3-benzothiazol-2-yl)ethyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

6
Patents

296.0442 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.051476 163.0
[M+Na]+ 319.033418 177.9
[M-H]- 295.036924 171.0
[M+NH4]+ 314.078023 183.4
[M+K]+ 335.007358 171.1
[M+H-H2O]+ 279.041460 157.8
[M+HCOO]- 341.042401 179.0
[M+CH3COO]- 355.058051 176.9
[M+Na-2H]- 317.018866 166.0
[M]+ 296.04365142 171.2
[M]- 296.04474858 171.2
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