CID 3063271

Brn 0585697

Structural Information

Molecular Formula
C18H20N6S4
SMILES
C1=CC2=NSN=C2C=C1CNCCSSCCNCC3=CC4=NSN=C4C=C3
InChI
InChI=1S/C18H20N6S4/c1-3-15-17(23-27-21-15)9-13(1)11-19-5-7-25-26-8-6-20-12-14-2-4-16-18(10-14)24-28-22-16/h1-4,9-10,19-20H,5-8,11-12H2
InChIKey
FRVHICFKYKRCJF-UHFFFAOYSA-N
Compound name
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[2-(2,1,3-benzothiadiazol-5-ylmethylamino)ethyldisulfanyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.06323 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.07051 181.0
[M+Na]+ 471.05245 192.5
[M+NH4]+ 466.09705 189.2
[M+K]+ 487.02639 181.1
[M-H]- 447.05595 185.7
[M+Na-2H]- 469.03790 186.8
[M]+ 448.06268 185.6
[M]- 448.06378 185.6
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.