CID 3076466

131338-49-3

Structural Information

Molecular Formula
C23H12Br2N4O5
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)[N+](=O)[O-]
InChI
InChI=1S/C23H12Br2N4O5/c24-12-9-17-20(18(25)10-12)26-19(11-27-21(30)15-3-1-2-4-16(15)22(27)31)28(23(17)32)13-5-7-14(8-6-13)29(33)34/h1-10H,11H2
InChIKey
ZSYFBHDWHQSPTN-UHFFFAOYSA-N
Compound name
2-[[6,8-dibromo-3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

581.9174 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.92468 206.4
[M+Na]+ 604.90662 215.0
[M-H]- 580.91012 216.6
[M+NH4]+ 599.95122 214.6
[M+K]+ 620.88056 198.0
[M+H-H2O]+ 564.91466 214.2
[M+HCOO]- 626.91560 217.7
[M+CH3COO]- 640.93125 240.1
[M+Na-2H]- 602.89207 210.0
[M]+ 581.91685 241.5
[M]- 581.91795 241.5
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.