CID 135491386

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

Structural Information

Molecular Formula
C28H22BrN3O4S
SMILES
CCOC1=C(C=CC(=C1)/C=N/N=C\2/N(C(=CS2)C3=CC4=C(C=CC(=C4)Br)OC3=O)CC5=CC=CC=C5)O
InChI
InChI=1S/C28H22BrN3O4S/c1-2-35-26-12-19(8-10-24(26)33)15-30-31-28-32(16-18-6-4-3-5-7-18)23(17-37-28)22-14-20-13-21(29)9-11-25(20)36-27(22)34/h3-15,17,33H,2,16H2,1H3/b30-15+,31-28-
InChIKey
CDDRJPHFWPCKMB-UKGQMINFSA-N
Compound name
3-[(2Z)-3-benzyl-2-[(E)-(3-ethoxy-4-hydroxyphenyl)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

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.05873 224.4
[M+Na]+ 598.04067 236.6
[M-H]- 574.04417 241.3
[M+NH4]+ 593.08527 233.1
[M+K]+ 614.01461 224.4
[M+H-H2O]+ 558.04871 220.1
[M+HCOO]- 620.04965 243.3
[M+CH3COO]- 634.06530 235.4
[M+Na-2H]- 596.02612 227.3
[M]+ 575.05090 250.9
[M]- 575.05200 250.9
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.