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

48916
Patents

331.95703 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.96431 167.1
[M+Na]+ 354.94625 183.8
[M-H]- 330.94975 173.5
[M+NH4]+ 349.99085 185.8
[M+K]+ 370.92019 174.8
[M+H-H2O]+ 314.95429 164.7
[M+HCOO]- 376.95523 172.9
[M+CH3COO]- 390.97088 179.3
[M+Na-2H]- 352.93170 170.4
[M]+ 331.95648 172.8
[M]- 331.95758 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.