CID 6309276

Nsc371183

Structural Information

Molecular Formula
C27H17BrClN7S
SMILES
C1=CC=C2C(=C1)N=C3/C(=N/NC4=CC=C(C=C4)Br)/C(=N2)N(C(=S)N3C5=CC=C(C=C5)Cl)C6=CC=CC=N6
InChI
InChI=1S/C27H17BrClN7S/c28-17-8-12-19(13-9-17)33-34-24-25-31-21-5-1-2-6-22(21)32-26(24)36(23-7-3-4-16-30-23)27(37)35(25)20-14-10-18(29)11-15-20/h1-16,33H/b34-24-
InChIKey
MBQATXVDNCSTEI-BCJTWVECSA-N
Compound name
(14Z)-14-[(4-bromophenyl)hydrazinylidene]-11-(4-chlorophenyl)-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

585.0138 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.02108 219.8
[M+Na]+ 608.00302 235.3
[M-H]- 584.00652 231.1
[M+NH4]+ 603.04762 225.3
[M+K]+ 623.97696 223.9
[M+H-H2O]+ 568.01106 214.0
[M+HCOO]- 630.01200 228.9
[M+CH3COO]- 644.02765 228.9
[M+Na-2H]- 605.98847 228.9
[M]+ 585.01325 240.4
[M]- 585.01435 240.4
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.