CID 218594

40889-53-0

Structural Information

Molecular Formula
C13H12Br2N2O3
SMILES
CCOC(=O)CN1C(=NC2=C(C1=O)C=C(C=C2Br)Br)C
InChI
InChI=1S/C13H12Br2N2O3/c1-3-20-11(18)6-17-7(2)16-12-9(13(17)19)4-8(14)5-10(12)15/h4-5H,3,6H2,1-2H3
InChIKey
JUZFQUSRLSCBDH-UHFFFAOYSA-N
Compound name
ethyl 2-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

401.92148 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.92876 155.1
[M+Na]+ 424.91070 167.2
[M-H]- 400.91420 161.0
[M+NH4]+ 419.95530 170.3
[M+K]+ 440.88464 152.1
[M+H-H2O]+ 384.91874 162.2
[M+HCOO]- 446.91968 168.5
[M+CH3COO]- 460.93533 219.1
[M+Na-2H]- 422.89615 161.1
[M]+ 401.92093 193.0
[M]- 401.92203 193.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.