CID 3000623

Seo1w04yng

Structural Information

Molecular Formula
C16H10N4S6
SMILES
C1=CC=C2C(=C1)N=C(S2)NC(=S)SSC(=S)NC3=NC4=CC=CC=C4S3
InChI
InChI=1S/C16H10N4S6/c21-15(19-13-17-9-5-1-3-7-11(9)23-13)25-26-16(22)20-14-18-10-6-2-4-8-12(10)24-14/h1-8H,(H,17,19,21)(H,18,20,22)
InChIKey
MKEDWEIDLCVJCX-UHFFFAOYSA-N
Compound name
1,3-benzothiazol-2-ylcarbamothioylsulfanyl N-(1,3-benzothiazol-2-yl)carbamodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.92297 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.93025 201.6
[M+Na]+ 472.91219 214.3
[M-H]- 448.91569 202.5
[M+NH4]+ 467.95679 212.6
[M+K]+ 488.88613 199.6
[M+H-H2O]+ 432.92023 199.6
[M+HCOO]- 494.92117 194.8
[M+CH3COO]- 508.93682 206.9
[M+Na-2H]- 470.89764 208.3
[M]+ 449.92242 196.7
[M]- 449.92352 196.7
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.