CID 2054622

130537-88-1

Structural Information

Molecular Formula
C18H16N2S4
SMILES
C1=CC=C2C(=C1)N=C(S2)SCCCCSC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C18H16N2S4/c1-3-9-15-13(7-1)19-17(23-15)21-11-5-6-12-22-18-20-14-8-2-4-10-16(14)24-18/h1-4,7-10H,5-6,11-12H2
InChIKey
IBGOKHZTPKJQAH-UHFFFAOYSA-N
Compound name
2-[4-(1,3-benzothiazol-2-ylsulfanyl)butylsulfanyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

388.01962 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.02690 181.4
[M+Na]+ 411.00884 196.2
[M-H]- 387.01234 187.0
[M+NH4]+ 406.05344 197.9
[M+K]+ 426.98278 186.5
[M+H-H2O]+ 371.01688 178.2
[M+HCOO]- 433.01782 186.1
[M+CH3COO]- 447.03347 192.0
[M+Na-2H]- 408.99429 183.3
[M]+ 388.01907 188.0
[M]- 388.02017 188.0
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