CID 3076465

Brn 4771132

Structural Information

Molecular Formula
C23H13Br2N3O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=NC4=C(C=C(C=C4Br)Br)C(=O)N3C5=CC=C(C=C5)O
InChI
InChI=1S/C23H13Br2N3O4/c24-12-9-17-20(18(25)10-12)26-19(28(23(17)32)13-5-7-14(29)8-6-13)11-27-21(30)15-3-1-2-4-16(15)22(27)31/h1-10,29H,11H2
InChIKey
VPKMPJZVXSUBAA-UHFFFAOYSA-N
Compound name
2-[[6,8-dibromo-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

552.9273 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.93458 196.5
[M+Na]+ 575.91652 207.4
[M-H]- 551.92002 206.0
[M+NH4]+ 570.96112 206.4
[M+K]+ 591.89046 193.0
[M+H-H2O]+ 535.92456 202.6
[M+HCOO]- 597.92550 206.7
[M+CH3COO]- 611.94115 206.7
[M+Na-2H]- 573.90197 198.2
[M]+ 552.92675 231.9
[M]- 552.92785 231.9
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.