CID 9604693

4-(6-bromo-3-coumarinyl)-3-benzyl-4-thiazolin-2-one 3,4-dichlorobenzylidenehydrazone

Structural Information

Molecular Formula
C26H16BrCl2N3O2S
SMILES
C1=CC=C(C=C1)CN\2C(=CS/C2=N\N=C\C3=CC(=C(C=C3)Cl)Cl)C4=CC5=C(C=CC(=C5)Br)OC4=O
InChI
InChI=1S/C26H16BrCl2N3O2S/c27-19-7-9-24-18(11-19)12-20(25(33)34-24)23-15-35-26(32(23)14-16-4-2-1-3-5-16)31-30-13-17-6-8-21(28)22(29)10-17/h1-13,15H,14H2/b30-13+,31-26-
InChIKey
NRDURIJCULIDDM-KZXWZCPTSA-N
Compound name
3-[(2Z)-3-benzyl-2-[(E)-(3,4-dichlorophenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]-6-bromochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.9524 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.95968 223.6
[M+Na]+ 605.94162 239.5
[M-H]- 581.94512 241.2
[M+NH4]+ 600.98622 234.6
[M+K]+ 621.91556 225.2
[M+H-H2O]+ 565.94966 220.6
[M+HCOO]- 627.95060 235.1
[M+CH3COO]- 641.96625 235.5
[M+Na-2H]- 603.92707 226.0
[M]+ 582.95185 252.4
[M]- 582.95295 252.4
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.