CID 9799201

Acea-1031

Structural Information

Molecular Formula
C8H3Br2N3O4
SMILES
C1=C2C(=C(C(=C1Br)Br)[N+](=O)[O-])NC(=O)C(=O)N2
InChI
InChI=1S/C8H3Br2N3O4/c9-2-1-3-5(6(4(2)10)13(16)17)12-8(15)7(14)11-3/h1H,(H,11,14)(H,12,15)
InChIKey
HPDZNXVZXICVSF-UHFFFAOYSA-N
Compound name
6,7-dibromo-5-nitro-1,4-dihydroquinoxaline-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

29
Patents

362.84903 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.85631 147.2
[M+Na]+ 385.83825 158.6
[M-H]- 361.84175 151.4
[M+NH4]+ 380.88285 161.4
[M+K]+ 401.81219 139.0
[M+H-H2O]+ 345.84629 157.3
[M+HCOO]- 407.84723 160.7
[M+CH3COO]- 421.86288 203.2
[M+Na-2H]- 383.82370 156.1
[M]+ 362.84848 180.3
[M]- 362.84958 180.3
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

patents stripe