CID 51364

Brn 5413434

Structural Information

Molecular Formula
C19H20N6S5
SMILES
CN(CCSC(=S)SCCN(C)C1=CC=CC2=NSN=C21)C3=CC=CC4=NSN=C43
InChI
InChI=1S/C19H20N6S5/c1-24(15-7-3-5-13-17(15)22-29-20-13)9-11-27-19(26)28-12-10-25(2)16-8-4-6-14-18(16)23-30-21-14/h3-8H,9-12H2,1-2H3
InChIKey
SXXLKGQQCPHSAA-UHFFFAOYSA-N
Compound name
bis[2-[2,1,3-benzothiadiazol-4-yl(methyl)amino]ethylsulfanyl]methanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.0353 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.04258 202.4
[M+Na]+ 515.02452 214.5
[M-H]- 491.02802 205.6
[M+NH4]+ 510.06912 212.1
[M+K]+ 530.99846 204.0
[M+H-H2O]+ 475.03256 198.9
[M+HCOO]- 537.03350 200.0
[M+CH3COO]- 551.04915 209.1
[M+Na-2H]- 513.00997 206.7
[M]+ 492.03475 206.2
[M]- 492.03585 206.2
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.