CID 1240423

1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one

Structural Information

Molecular Formula
C17H12N2OS4
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC(=O)CSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C17H12N2OS4/c20-11(9-21-16-18-12-5-1-3-7-14(12)23-16)10-22-17-19-13-6-2-4-8-15(13)24-17/h1-8H,9-10H2
InChIKey
BWTBZOLHOSVREZ-UHFFFAOYSA-N
Compound name
1,3-bis(1,3-benzothiazol-2-ylsulfanyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

387.98325 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.99053 183.5
[M+Na]+ 410.97247 197.9
[M-H]- 386.97597 189.1
[M+NH4]+ 406.01707 199.5
[M+K]+ 426.94641 188.8
[M+H-H2O]+ 370.98051 180.5
[M+HCOO]- 432.98145 187.5
[M+CH3COO]- 446.99710 193.9
[M+Na-2H]- 408.95792 185.5
[M]+ 387.98270 189.9
[M]- 387.98380 189.9
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

No patent data available for this compound.