CID 9571226

Nsc371181

Structural Information

Molecular Formula
C28H16BrCl3N6S
SMILES
C1=CC=C2C(=C1)N=C3/C(=N\NC4=C(C=CC(=C4)Cl)Cl)/C(=N2)N(C(=S)N3C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)Br
InChI
InChI=1S/C28H16BrCl3N6S/c29-16-5-10-19(11-6-16)37-26-25(36-35-24-15-18(31)9-14-21(24)32)27(34-23-4-2-1-3-22(23)33-26)38(28(37)39)20-12-7-17(30)8-13-20/h1-15,35H/b36-25-
InChIKey
GSEPOUBUTUKYPR-LAKKEJQSSA-N
Compound name
(14E)-11-(4-bromophenyl)-13-(4-chlorophenyl)-14-[(2,5-dichlorophenyl)hydrazinylidene]-2,9,11,13-tetrazatricyclo[8.3.1.03,8]tetradeca-1,3,5,7,9-pentaene-12-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

651.9406 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.94788 223.6
[M+Na]+ 674.92982 241.1
[M-H]- 650.93332 233.9
[M+NH4]+ 669.97442 229.6
[M+K]+ 690.90376 231.0
[M+H-H2O]+ 634.93786 217.7
[M+HCOO]- 696.93880 224.8
[M+CH3COO]- 710.95445 232.3
[M+Na-2H]- 672.91527 229.8
[M]+ 651.94005 246.1
[M]- 651.94115 246.1
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.