CID 60394

110009-16-0

Structural Information

Molecular Formula
C20H19Br2N3O4
SMILES
CC1=NC2=C(C=C(C=C2Br)Br)C(=O)N1CCOC(=O)CNC3=CC=C(C=C3)OC
InChI
InChI=1S/C20H19Br2N3O4/c1-12-24-19-16(9-13(21)10-17(19)22)20(27)25(12)7-8-29-18(26)11-23-14-3-5-15(28-2)6-4-14/h3-6,9-10,23H,7-8,11H2,1-2H3
InChIKey
CNYOXBWJBKCCJB-UHFFFAOYSA-N
Compound name
2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)ethyl 2-(4-methoxyanilino)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

522.97424 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.98152 185.3
[M+Na]+ 545.96346 194.2
[M-H]- 521.96696 192.6
[M+NH4]+ 541.00806 195.4
[M+K]+ 561.93740 179.1
[M+H-H2O]+ 505.97150 189.9
[M+HCOO]- 567.97244 198.0
[M+CH3COO]- 581.98809 238.0
[M+Na-2H]- 543.94891 189.4
[M]+ 522.97369 223.2
[M]- 522.97479 223.2
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.