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]+ 462.027016 194.4
[M+Na]+ 484.008958 209.0
[M-H]- 460.012464 205.7
[M+NH4]+ 479.053563 207.7
[M+K]+ 499.982898 195.2
[M+H-H2O]+ 444.017000 192.7
[M+HCOO]- 506.017941 207.6
[M+CH3COO]- 520.033591 206.7
[M+Na-2H]- 481.994406 198.4
[M]+ 461.01919142 217.7
[M]- 461.02028858 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.