CID 3077531

Brn 4773868

Structural Information

Molecular Formula
C26H20Br2N4O4
SMILES
CN(C)CC1=C(C=CC(=C1)N2C(=NC3=C(C2=O)C=C(C=C3Br)Br)CN4C(=O)C5=CC=CC=C5C4=O)O
InChI
InChI=1S/C26H20Br2N4O4/c1-30(2)12-14-9-16(7-8-21(14)33)32-22(29-23-19(26(32)36)10-15(27)11-20(23)28)13-31-24(34)17-5-3-4-6-18(17)25(31)35/h3-11,33H,12-13H2,1-2H3
InChIKey
PMPQQBHQXHAAPI-UHFFFAOYSA-N
Compound name
2-[[6,8-dibromo-3-[3-[(dimethylamino)methyl]-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

609.9851 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.99238 209.9
[M+Na]+ 632.97432 219.2
[M-H]- 608.97782 219.9
[M+NH4]+ 628.01892 218.1
[M+K]+ 648.94826 205.1
[M+H-H2O]+ 592.98236 214.5
[M+HCOO]- 654.98330 220.0
[M+CH3COO]- 668.99895 218.9
[M+Na-2H]- 630.95977 209.8
[M]+ 609.98455 246.3
[M]- 609.98565 246.3
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.