CID 4355450

2-[2-(5-bromo-1h-indol-3-yl)ethyl]-3-[3-(1-methylethoxy)phenyl]-4-(3h)-quinazolinone

Structural Information

Molecular Formula
C27H24BrN3O2
SMILES
CC(C)OC1=CC=CC(=C1)N2C(=NC3=CC=CC=C3C2=O)CCC4=CNC5=C4C=C(C=C5)Br
InChI
InChI=1S/C27H24BrN3O2/c1-17(2)33-21-7-5-6-20(15-21)31-26(30-25-9-4-3-8-22(25)27(31)32)13-10-18-16-29-24-12-11-19(28)14-23(18)24/h3-9,11-12,14-17,29H,10,13H2,1-2H3
InChIKey
KUECXUACQOYKNB-UHFFFAOYSA-N
Compound name
2-[2-(5-bromo-1H-indol-3-yl)ethyl]-3-(3-propan-2-yloxyphenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

27
References

9
Patents

501.1052 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.11248 217.8
[M+Na]+ 524.09442 229.1
[M-H]- 500.09792 226.9
[M+NH4]+ 519.13902 227.5
[M+K]+ 540.06836 214.8
[M+H-H2O]+ 484.10246 213.5
[M+HCOO]- 546.10340 231.8
[M+CH3COO]- 560.11905 227.2
[M+Na-2H]- 522.07987 219.4
[M]+ 501.10465 239.2
[M]- 501.10575 239.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe