CID 136056697

1,2,5-thiadiazole-3,4-diamine, n-((2-(((2-((dimethylamino)methyl)-1h-benzimidazol-5-yl)methyl)thio)ethyl)-, 1,1-dioxide

Structural Information

Molecular Formula
C15H21N7O2S2
SMILES
CN(C)CC1=NC2=C(N1)C=C(C=C2)CSCCN=C3C(=NS(=O)(=O)N3)N
InChI
InChI=1S/C15H21N7O2S2/c1-22(2)8-13-18-11-4-3-10(7-12(11)19-13)9-25-6-5-17-15-14(16)20-26(23,24)21-15/h3-4,7H,5-6,8-9H2,1-2H3,(H2,16,20)(H,17,21)(H,18,19)
InChIKey
DNGVBBUAPHVGMI-UHFFFAOYSA-N
Compound name
4-[2-[[2-[(dimethylamino)methyl]-3H-benzimidazol-5-yl]methylsulfanyl]ethylimino]-1,1-dioxo-1,2,5-thiadiazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.1198 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.12708 182.6
[M+Na]+ 418.10902 192.9
[M-H]- 394.11252 185.8
[M+NH4]+ 413.15362 195.6
[M+K]+ 434.08296 186.3
[M+H-H2O]+ 378.11706 176.1
[M+HCOO]- 440.11800 195.1
[M+CH3COO]- 454.13365 192.0
[M+Na-2H]- 416.09447 184.1
[M]+ 395.11925 187.4
[M]- 395.12035 187.4
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.