CID 360551

Nsc622683

Structural Information

Molecular Formula
C11H12N4S3
SMILES
CN(C)C1=NC2=S(S1)SC(=N2)NC3=CC=CC=C3
InChI
InChI=1S/C11H12N4S3/c1-15(2)11-14-10-13-9(16-18(10)17-11)12-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,12,13)
InChIKey
ICPUAZMVXRAAMS-UHFFFAOYSA-N
Compound name
3-N,3-N-dimethyl-7-N-phenyl-1lambda4,2,8-trithia-4,6-diazabicyclo[3.3.0]octa-1(5),3,6-triene-3,7-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.0224 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.02968 158.9
[M+Na]+ 319.01162 170.9
[M-H]- 295.01512 165.9
[M+NH4]+ 314.05622 178.0
[M+K]+ 334.98556 165.4
[M+H-H2O]+ 279.01966 153.7
[M+HCOO]- 341.02060 169.7
[M+CH3COO]- 355.03625 171.3
[M+Na-2H]- 316.99707 160.4
[M]+ 296.02185 163.0
[M]- 296.02295 163.0
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.