CID 63511

72875-72-0

Structural Information

Molecular Formula
C23H16BrN3OS
SMILES
CC(C1=NC2=CC=CC=C2S1)N3C(=NC4=C(C3=O)C=C(C=C4)Br)C5=CC=CC=C5
InChI
InChI=1S/C23H16BrN3OS/c1-14(22-26-19-9-5-6-10-20(19)29-22)27-21(15-7-3-2-4-8-15)25-18-12-11-16(24)13-17(18)23(27)28/h2-14H,1H3
InChIKey
KUBIDRLTWPZPFZ-UHFFFAOYSA-N
Compound name
3-[1-(1,3-benzothiazol-2-yl)ethyl]-6-bromo-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.01974 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.02702 188.2
[M+Na]+ 484.00896 197.4
[M+NH4]+ 479.05356 193.7
[M+K]+ 499.98290 193.9
[M-H]- 460.01246 193.2
[M+Na-2H]- 481.99441 195.4
[M]+ 461.01919 190.6
[M]- 461.02029 190.6
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.