CID 5353536

7-nitro-2,3-dioxo-2,3-dihydroquinoxaline-6-carbonitrile

Structural Information

Molecular Formula
C9H2N4O4
SMILES
C1=C(C(=CC2=C1N=C(C(=N2)[O])[O])[N+](=O)[O-])C#N
InChI
InChI=1S/C9H2N4O4/c10-3-4-1-5-6(2-7(4)13(16)17)12-9(15)8(14)11-5/h1-2H
InChIKey
IAWXTSMHXFRLQR-UHFFFAOYSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1209
References

1887
Patents

230.0076 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.01488 147.1
[M+Na]+ 252.99682 158.6
[M-H]- 229.00032 148.8
[M+NH4]+ 248.04142 160.8
[M+K]+ 268.97076 152.3
[M+H-H2O]+ 213.00486 136.9
[M+HCOO]- 275.00580 166.1
[M+CH3COO]- 289.02145 197.3
[M+Na-2H]- 250.98227 156.0
[M]+ 230.00705 143.8
[M]- 230.00815 143.8
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