CID 9604683

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

Structural Information

Molecular Formula
C26H17BrClN3O2S
SMILES
C1=CC=C(C=C1)CN\2C(=CS/C2=N\N=C\C3=CC=C(C=C3)Cl)C4=CC5=C(C=CC(=C5)Br)OC4=O
InChI
InChI=1S/C26H17BrClN3O2S/c27-20-8-11-24-19(12-20)13-22(25(32)33-24)23-16-34-26(31(23)15-18-4-2-1-3-5-18)30-29-14-17-6-9-21(28)10-7-17/h1-14,16H,15H2/b29-14+,30-26-
InChIKey
AHRVZYZMXHTIIO-ULCBMEEZSA-N
Compound name
3-[(2Z)-3-benzyl-2-[(E)-(4-chlorophenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]-6-bromochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.99133 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.99861 218.0
[M+Na]+ 571.98055 232.9
[M-H]- 547.98405 236.2
[M+NH4]+ 567.02515 229.6
[M+K]+ 587.95449 219.0
[M+H-H2O]+ 531.98859 214.7
[M+HCOO]- 593.98953 234.5
[M+CH3COO]- 608.00518 230.4
[M+Na-2H]- 569.96600 221.8
[M]+ 548.99078 245.3
[M]- 548.99188 245.3
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.