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 194.4
[M+Na]+ 484.00896 209.0
[M-H]- 460.01246 205.7
[M+NH4]+ 479.05356 207.7
[M+K]+ 499.98290 195.2
[M+H-H2O]+ 444.01700 192.7
[M+HCOO]- 506.01794 207.6
[M+CH3COO]- 520.03359 206.7
[M+Na-2H]- 481.99441 198.4
[M]+ 461.01919 217.7
[M]- 461.02029 217.7
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.