CID 3076468

Brn 4769649

Structural Information

Molecular Formula
C23H14BrN3O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=NC4=C(C=C(C=C4)Br)C(=O)N3C5=CC=C(C=C5)O
InChI
InChI=1S/C23H14BrN3O4/c24-13-5-10-19-18(11-13)23(31)27(14-6-8-15(28)9-7-14)20(25-19)12-26-21(29)16-3-1-2-4-17(16)22(26)30/h1-11,28H,12H2
InChIKey
PQKIWFBYWZFVLX-UHFFFAOYSA-N
Compound name
2-[[6-bromo-3-(4-hydroxyphenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.01678 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.02406 205.4
[M+Na]+ 498.00600 218.6
[M-H]- 474.00950 215.3
[M+NH4]+ 493.05060 216.2
[M+K]+ 513.97994 205.3
[M+H-H2O]+ 458.01404 201.7
[M+HCOO]- 520.01498 219.6
[M+CH3COO]- 534.03063 216.1
[M+Na-2H]- 495.99145 207.2
[M]+ 475.01623 225.8
[M]- 475.01733 225.8
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.