CID 9816526

Acea-1416

Structural Information

Molecular Formula
C9H6ClN3O4
SMILES
CC1=C(C=C2C(=C1[N+](=O)[O-])NC(=O)C(=O)N2)Cl
InChI
InChI=1S/C9H6ClN3O4/c1-3-4(10)2-5-6(7(3)13(16)17)12-9(15)8(14)11-5/h2H,1H3,(H,11,14)(H,12,15)
InChIKey
CODLITRXBIRDTG-UHFFFAOYSA-N
Compound name
7-chloro-6-methyl-5-nitro-1,4-dihydroquinoxaline-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

44
Patents

255.00468 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.01196 146.7
[M+Na]+ 277.99390 158.2
[M-H]- 253.99740 147.2
[M+NH4]+ 273.03850 161.3
[M+K]+ 293.96784 148.3
[M+H-H2O]+ 238.00194 145.6
[M+HCOO]- 300.00288 162.6
[M+CH3COO]- 314.01853 182.5
[M+Na-2H]- 275.97935 154.9
[M]+ 255.00413 146.8
[M]- 255.00523 146.8
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