CID 135491388

4-(6-bromo-3-coumarinyl)-3-benzyl-4-thiazolin-2-one 2-hydroxy-5-nitrobenzylidenehydrazone

Structural Information

Molecular Formula
C26H17BrN4O5S
SMILES
C1=CC=C(C=C1)CN\2C(=CS/C2=N\N=C\C3=C(C=CC(=C3)[N+](=O)[O-])O)C4=CC5=C(C=CC(=C5)Br)OC4=O
InChI
InChI=1S/C26H17BrN4O5S/c27-19-6-9-24-17(10-19)12-21(25(33)36-24)22-15-37-26(30(22)14-16-4-2-1-3-5-16)29-28-13-18-11-20(31(34)35)7-8-23(18)32/h1-13,15,32H,14H2/b28-13+,29-26-
InChIKey
HXWNEPUQOINSSS-QPOKTUGGSA-N
Compound name
3-[(2Z)-3-benzyl-2-[(E)-(2-hydroxy-5-nitrophenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]-6-bromochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.0103 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.01758 222.0
[M+Na]+ 598.99952 231.4
[M-H]- 575.00302 238.6
[M+NH4]+ 594.04412 228.9
[M+K]+ 614.97346 215.7
[M+H-H2O]+ 559.00756 220.8
[M+HCOO]- 621.00850 241.4
[M+CH3COO]- 635.02415 244.2
[M+Na-2H]- 596.98497 228.3
[M]+ 576.00975 244.9
[M]- 576.01085 244.9
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.