CID 63639

4(3h)-quinazolinone, 6,8-dibromo-2-((4-nitrophenyl)methoxy)-3-(2-pyridinyl)-

Structural Information

Molecular Formula
C20H12Br2N4O4
SMILES
C1=CC=NC(=C1)N2C(=O)C3=C(C(=CC(=C3)Br)Br)N=C2OCC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C20H12Br2N4O4/c21-13-9-15-18(16(22)10-13)24-20(25(19(15)27)17-3-1-2-8-23-17)30-11-12-4-6-14(7-5-12)26(28)29/h1-10H,11H2
InChIKey
CASHGYLLQRGQCB-UHFFFAOYSA-N
Compound name
6,8-dibromo-2-[(4-nitrophenyl)methoxy]-3-pyridin-2-ylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.92255 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.92983 190.5
[M+Na]+ 552.91177 198.7
[M-H]- 528.91527 199.5
[M+NH4]+ 547.95637 198.3
[M+K]+ 568.88571 181.1
[M+H-H2O]+ 512.91981 198.0
[M+HCOO]- 574.92075 203.3
[M+CH3COO]- 588.93640 231.7
[M+Na-2H]- 550.89722 197.9
[M]+ 529.92200 226.0
[M]- 529.92310 226.0
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.