CID 9604684

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

Structural Information

Molecular Formula
C26H17Br2N3O2S
SMILES
C1=CC=C(C=C1)CN\2C(=CS/C2=N\N=C\C3=CC=C(C=C3)Br)C4=CC5=C(C=CC(=C5)Br)OC4=O
InChI
InChI=1S/C26H17Br2N3O2S/c27-20-8-6-17(7-9-20)14-29-30-26-31(15-18-4-2-1-3-5-18)23(16-34-26)22-13-19-12-21(28)10-11-24(19)33-25(22)32/h1-14,16H,15H2/b29-14+,30-26-
InChIKey
PONHYQUFHRTEMO-ULCBMEEZSA-N
Compound name
3-[(2Z)-3-benzyl-2-[(E)-(4-bromophenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]-6-bromochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.9408 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.94808 199.9
[M+Na]+ 615.93002 211.3
[M-H]- 591.93352 216.0
[M+NH4]+ 610.97462 210.6
[M+K]+ 631.90396 196.8
[M+H-H2O]+ 575.93806 205.5
[M+HCOO]- 637.93900 215.5
[M+CH3COO]- 651.95465 211.6
[M+Na-2H]- 613.91547 204.3
[M]+ 592.94025 238.6
[M]- 592.94135 238.6
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.