CID 5812182

Nsc371184

Structural Information

Molecular Formula
C27H16Cl3N7S
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=CC=N6
InChI
InChI=1S/C27H16Cl3N7S/c28-16-8-11-18(12-9-16)36-25-24(35-34-22-15-17(29)10-13-19(22)30)26(33-21-6-2-1-5-20(21)32-25)37(27(36)38)23-7-3-4-14-31-23/h1-15,34H/b35-24-
InChIKey
LAMYTFYZNKXXKY-BGDIREAQSA-N
Compound name
(14Z)-11-(4-chlorophenyl)-14-[(2,5-dichlorophenyl)hydrazinylidene]-13-pyridin-2-yl-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

575.0253 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.03258 229.5
[M+Na]+ 598.01452 245.2
[M-H]- 574.01802 236.6
[M+NH4]+ 593.05912 232.6
[M+K]+ 613.98846 239.9
[M+H-H2O]+ 558.02256 214.9
[M+HCOO]- 620.02350 230.7
[M+CH3COO]- 634.03915 235.9
[M+Na-2H]- 595.99997 235.0
[M]+ 575.02475 235.7
[M]- 575.02585 235.7
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.