CID 218588

Brn 0891280

Structural Information

Molecular Formula
C13H13BrN2O3
SMILES
CCOC(=O)CN1C(=NC2=C(C1=O)C=C(C=C2)Br)C
InChI
InChI=1S/C13H13BrN2O3/c1-3-19-12(17)7-16-8(2)15-11-5-4-9(14)6-10(11)13(16)18/h4-6H,3,7H2,1-2H3
InChIKey
IXZZDRLITBEKSF-UHFFFAOYSA-N
Compound name
ethyl 2-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.01096 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.01824 160.3
[M+Na]+ 347.00018 173.6
[M-H]- 323.00368 165.5
[M+NH4]+ 342.04478 177.3
[M+K]+ 362.97412 162.3
[M+H-H2O]+ 307.00822 158.9
[M+HCOO]- 369.00916 178.4
[M+CH3COO]- 383.02481 204.6
[M+Na-2H]- 344.98563 166.8
[M]+ 324.01041 183.5
[M]- 324.01151 183.5
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.