CID 3054697

Brn 5412225

Structural Information

Molecular Formula
C17H21N5S4
SMILES
C1C=CC=C2C1=NSN2CCSSCCN3C4=CC=CC(C4=NS3)CN
InChI
InChI=1S/C17H21N5S4/c18-12-13-4-3-7-16-17(13)20-26-22(16)9-11-24-23-10-8-21-15-6-2-1-5-14(15)19-25-21/h1-4,6-7,13H,5,8-12,18H2
InChIKey
VMFGRYOFIVFHOR-UHFFFAOYSA-N
Compound name
[1-[2-[2-(4H-2,1,3-benzothiadiazol-1-yl)ethyldisulfanyl]ethyl]-4H-2,1,3-benzothiadiazol-4-yl]methanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.068 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.07528 180.8
[M+Na]+ 446.05722 191.8
[M-H]- 422.06072 181.7
[M+NH4]+ 441.10182 192.8
[M+K]+ 462.03116 182.4
[M+H-H2O]+ 406.06526 177.4
[M+HCOO]- 468.06620 178.9
[M+CH3COO]- 482.08185 188.4
[M+Na-2H]- 444.04267 180.8
[M]+ 423.06745 182.1
[M]- 423.06855 182.1
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.