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 182.9
[M+Na]+ 471.05245 196.0
[M-H]- 447.05595 185.6
[M+NH4]+ 466.09705 194.1
[M+K]+ 487.02639 185.2
[M+H-H2O]+ 431.06049 179.0
[M+HCOO]- 493.06143 187.2
[M+CH3COO]- 507.07708 191.6
[M+Na-2H]- 469.03790 188.5
[M]+ 448.06268 188.9
[M]- 448.06378 188.9
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.