CID 9604685

2 h2o

Structural Information

Molecular Formula
C27H20BrN3O2S
SMILES
CC1=CC=C(C=C1)/C=N/N=C\2/N(C(=CS2)C3=CC4=C(C=CC(=C4)Br)OC3=O)CC5=CC=CC=C5
InChI
InChI=1S/C27H20BrN3O2S/c1-18-7-9-19(10-8-18)15-29-30-27-31(16-20-5-3-2-4-6-20)24(17-34-27)23-14-21-13-22(28)11-12-25(21)33-26(23)32/h2-15,17H,16H2,1H3/b29-15+,30-27-
InChIKey
QHWZNQPWGWDATE-DZNKZYFNSA-N
Compound name
3-[(2Z)-3-benzyl-2-[(E)-(4-methylphenyl)methylidenehydrazinylidene]-1,3-thiazol-4-yl]-6-bromochromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.04596 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.05324 215.7
[M+Na]+ 552.03518 229.2
[M-H]- 528.03868 233.8
[M+NH4]+ 547.07978 227.0
[M+K]+ 568.00912 216.2
[M+H-H2O]+ 512.04322 211.7
[M+HCOO]- 574.04416 236.2
[M+CH3COO]- 588.05981 228.0
[M+Na-2H]- 550.02063 219.4
[M]+ 529.04541 240.8
[M]- 529.04651 240.8
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.