CID 253346

Nsc76191

Structural Information

Molecular Formula
C20H20N4S4
SMILES
C1CN(CCN1CSC2=NC3=CC=CC=C3S2)CSC4=NC5=CC=CC=C5S4
InChI
InChI=1S/C20H20N4S4/c1-3-7-17-15(5-1)21-19(27-17)25-13-23-9-11-24(12-10-23)14-26-20-22-16-6-2-4-8-18(16)28-20/h1-8H,9-14H2
InChIKey
MIPSUTNNEZHRHC-UHFFFAOYSA-N
Compound name
2-[[4-(1,3-benzothiazol-2-ylsulfanylmethyl)piperazin-1-yl]methylsulfanyl]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.05707 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.06435 188.9
[M+Na]+ 467.04629 202.7
[M-H]- 443.04979 194.3
[M+NH4]+ 462.09089 200.8
[M+K]+ 483.02023 192.8
[M+H-H2O]+ 427.05433 185.5
[M+HCOO]- 489.05527 189.3
[M+CH3COO]- 503.07092 197.6
[M+Na-2H]- 465.03174 189.6
[M]+ 444.05652 191.7
[M]- 444.05762 191.7
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.