CID 6320222

Schembl11371239

Structural Information

Molecular Formula
C11H8Br2N2O3
SMILES
C1=C2C(=CC(=C1Br)Br)N=C(C(=O)N2)CCC(=O)O
InChI
InChI=1S/C11H8Br2N2O3/c12-5-3-8-9(4-6(5)13)15-11(18)7(14-8)1-2-10(16)17/h3-4H,1-2H2,(H,15,18)(H,16,17)
InChIKey
IJCYXHLXOLIJIC-UHFFFAOYSA-N
Compound name
3-(6,7-dibromo-3-oxo-4H-quinoxalin-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

373.89017 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.89745 149.6
[M+Na]+ 396.87939 160.7
[M-H]- 372.88289 153.2
[M+NH4]+ 391.92399 164.1
[M+K]+ 412.85333 144.5
[M+H-H2O]+ 356.88743 157.1
[M+HCOO]- 418.88837 161.1
[M+CH3COO]- 432.90402 210.5
[M+Na-2H]- 394.86484 156.1
[M]+ 373.88962 183.9
[M]- 373.89072 183.9
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