CID 63827

Brn 0865174

Structural Information

Molecular Formula
C27H20BrN3O3
SMILES
C1=CC=C(C=C1)C2=NC3=C(C=CC=C3Br)C(=O)N2N(CC4=CC(=C(C=C4)O)O)C5=CC=CC=C5
InChI
InChI=1S/C27H20BrN3O3/c28-22-13-7-12-21-25(22)29-26(19-8-3-1-4-9-19)31(27(21)34)30(20-10-5-2-6-11-20)17-18-14-15-23(32)24(33)16-18/h1-16,32-33H,17H2
InChIKey
ZQZFGLCBIVATLM-UHFFFAOYSA-N
Compound name
8-bromo-3-[N-[(3,4-dihydroxyphenyl)methyl]anilino]-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.0688 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.07608 215.9
[M+Na]+ 536.05802 224.6
[M-H]- 512.06152 227.3
[M+NH4]+ 531.10262 222.3
[M+K]+ 552.03196 211.6
[M+H-H2O]+ 496.06606 209.8
[M+HCOO]- 558.06700 231.1
[M+CH3COO]- 572.08265 224.6
[M+Na-2H]- 534.04347 219.9
[M]+ 513.06825 233.8
[M]- 513.06935 233.8
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.