CID 9604691

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

Structural Information

Molecular Formula
C27H20BrN3O3S
SMILES
COC1=CC=C(C=C1)/C=N/N=C\2/N(C(=CS2)C3=CC4=C(C=CC(=C4)Br)OC3=O)CC5=CC=CC=C5
InChI
InChI=1S/C27H20BrN3O3S/c1-33-22-10-7-18(8-11-22)15-29-30-27-31(16-19-5-3-2-4-6-19)24(17-35-27)23-14-20-13-21(28)9-12-25(20)34-26(23)32/h2-15,17H,16H2,1H3/b29-15+,30-27-
InChIKey
MKBSALMETHFYIH-DZNKZYFNSA-N
Compound name
3-[(2Z)-3-benzyl-2-[(E)-(4-methoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]-6-bromochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

545.0409 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.04818 218.0
[M+Na]+ 568.03012 231.0
[M-H]- 544.03362 236.1
[M+NH4]+ 563.07472 228.5
[M+K]+ 584.00406 218.8
[M+H-H2O]+ 528.03816 213.8
[M+HCOO]- 590.03910 238.6
[M+CH3COO]- 604.05475 230.1
[M+Na-2H]- 566.01557 222.0
[M]+ 545.04035 244.3
[M]- 545.04145 244.3
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.