CID 63812

Brn 0859057

Structural Information

Molecular Formula
C22H16Br2N2O3
SMILES
C1=CC=C(C=C1)C2=NC3=C(C=C(C=C3Br)Br)C(=O)N2CCC4=CC(=C(C=C4)O)O
InChI
InChI=1S/C22H16Br2N2O3/c23-15-11-16-20(17(24)12-15)25-21(14-4-2-1-3-5-14)26(22(16)29)9-8-13-6-7-18(27)19(28)10-13/h1-7,10-12,27-28H,8-9H2
InChIKey
YHPHMHKMZQUGMW-UHFFFAOYSA-N
Compound name
6,8-dibromo-3-[2-(3,4-dihydroxyphenyl)ethyl]-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.95276 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.96004 189.3
[M+Na]+ 536.94198 198.8
[M-H]- 512.94548 197.3
[M+NH4]+ 531.98658 198.8
[M+K]+ 552.91592 183.2
[M+H-H2O]+ 496.95002 194.9
[M+HCOO]- 558.95096 199.8
[M+CH3COO]- 572.96661 199.2
[M+Na-2H]- 534.92743 193.0
[M]+ 513.95221 223.7
[M]- 513.95331 223.7
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.