CID 8447

120-78-5

Structural Information

Molecular Formula
C14H8N2S4
SMILES
C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C14H8N2S4/c1-3-7-11-9(5-1)15-13(17-11)19-20-14-16-10-6-2-4-8-12(10)18-14/h1-8H
InChIKey
AFZSMODLJJCVPP-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yldisulfanyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

64
References

49127
Patents

331.95703 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.964306 167.1
[M+Na]+ 354.946248 183.8
[M-H]- 330.949754 173.5
[M+NH4]+ 349.990853 185.8
[M+K]+ 370.920188 174.8
[M+H-H2O]+ 314.954290 164.7
[M+HCOO]- 376.955231 172.9
[M+CH3COO]- 390.970881 179.3
[M+Na-2H]- 352.931696 170.4
[M]+ 331.95648142 172.8
[M]- 331.95757858 172.8
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