CID 9604688

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

Structural Information

Molecular Formula
C28H22BrN3O4S
SMILES
COC1=C(C=C(C=C1)/C=N/N=C\2/N(C(=CS2)C3=CC4=C(C=CC(=C4)Br)OC3=O)CC5=CC=CC=C5)OC
InChI
InChI=1S/C28H22BrN3O4S/c1-34-25-10-8-19(12-26(25)35-2)15-30-31-28-32(16-18-6-4-3-5-7-18)23(17-37-28)22-14-20-13-21(29)9-11-24(20)36-27(22)33/h3-15,17H,16H2,1-2H3/b30-15+,31-28-
InChIKey
CLBKVWWURZNIBX-UKGQMINFSA-N
Compound name
3-[(2Z)-3-benzyl-2-[(E)-(3,4-dimethoxyphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]-6-bromochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

575.05145 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.05873 225.3
[M+Na]+ 598.04067 238.0
[M-H]- 574.04417 243.5
[M+NH4]+ 593.08527 234.6
[M+K]+ 614.01461 226.5
[M+H-H2O]+ 558.04871 220.7
[M+HCOO]- 620.04965 245.5
[M+CH3COO]- 634.06530 236.9
[M+Na-2H]- 596.02612 228.4
[M]+ 575.05090 253.3
[M]- 575.05200 253.3
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.