CID 9604682

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

Structural Information

Molecular Formula
C26H17BrFN3O2S
SMILES
C1=CC=C(C=C1)CN\2C(=CS/C2=N\N=C\C3=CC=C(C=C3)F)C4=CC5=C(C=CC(=C5)Br)OC4=O
InChI
InChI=1S/C26H17BrFN3O2S/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
WQQJUBDRVJJFDS-ULCBMEEZSA-N
Compound name
3-[(2Z)-3-benzyl-2-[(E)-(4-fluorophenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]-6-bromochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.0209 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.02818 215.4
[M+Na]+ 556.01012 229.4
[M-H]- 532.01362 232.5
[M+NH4]+ 551.05472 226.6
[M+K]+ 571.98406 216.1
[M+H-H2O]+ 516.01816 210.8
[M+HCOO]- 578.01910 235.3
[M+CH3COO]- 592.03475 227.5
[M+Na-2H]- 553.99557 219.0
[M]+ 533.02035 239.5
[M]- 533.02145 239.5
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.