CID 9571215

Nsc366374

Structural Information

Molecular Formula
C29H19Cl3N6S
SMILES
CC1=CC=CC=C1N2C\3=NC4=CC=CC=C4N=C(/C3=N\NC5=C(C=CC(=C5)Cl)Cl)N(C2=S)C6=CC=C(C=C6)Cl
InChI
InChI=1S/C29H19Cl3N6S/c1-17-6-2-5-9-25(17)38-28-26(36-35-24-16-19(31)12-15-21(24)32)27(33-22-7-3-4-8-23(22)34-28)37(29(38)39)20-13-10-18(30)11-14-20/h2-16,35H,1H3/b36-26+
InChIKey
NOKACFNHPCPVBW-LZBRRTOVSA-N
Compound name
(14E)-11-(4-chlorophenyl)-14-[(2,5-dichlorophenyl)hydrazinylidene]-13-(2-methylphenyl)-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

588.0458 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.05308 237.0
[M+Na]+ 611.03502 252.5
[M-H]- 587.03852 245.2
[M+NH4]+ 606.07962 241.0
[M+K]+ 627.00896 247.4
[M+H-H2O]+ 571.04306 223.4
[M+HCOO]- 633.04400 238.7
[M+CH3COO]- 647.05965 243.4
[M+Na-2H]- 609.02047 240.6
[M]+ 588.04525 243.9
[M]- 588.04635 243.9
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.