CID 6320220

Schembl11363687

Structural Information

Molecular Formula
C13H12Br2N2O3
SMILES
CCOC(=O)CCC1=NC2=CC(=C(C=C2NC1=O)Br)Br
InChI
InChI=1S/C13H12Br2N2O3/c1-2-20-12(18)4-3-9-13(19)17-11-6-8(15)7(14)5-10(11)16-9/h5-6H,2-4H2,1H3,(H,17,19)
InChIKey
UIAMOBLDAIQWBY-UHFFFAOYSA-N
Compound name
ethyl 3-(6,7-dibromo-3-oxo-4H-quinoxalin-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

401.92148 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.92876 156.7
[M+Na]+ 424.91070 167.6
[M-H]- 400.91420 161.2
[M+NH4]+ 419.95530 171.0
[M+K]+ 440.88464 151.8
[M+H-H2O]+ 384.91874 163.8
[M+HCOO]- 446.91968 168.9
[M+CH3COO]- 460.93533 216.3
[M+Na-2H]- 422.89615 162.8
[M]+ 401.92093 192.9
[M]- 401.92203 192.9
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

patents stripe