CID 19604442

5-nitroquinazoline-2,4(1h,3h)-dione

Structural Information

Molecular Formula
C8H5N3O4
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)NC(=O)N2
InChI
InChI=1S/C8H5N3O4/c12-7-6-4(9-8(13)10-7)2-1-3-5(6)11(14)15/h1-3H,(H2,9,10,12,13)
InChIKey
UHAHRTQKXUKYDY-UHFFFAOYSA-N
Compound name
5-nitro-1H-quinazoline-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

207.028 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.035276 135.5
[M+Na]+ 230.017218 145.4
[M-H]- 206.020724 135.9
[M+NH4]+ 225.061823 150.8
[M+K]+ 245.991158 137.0
[M+H-H2O]+ 190.025260 133.3
[M+HCOO]- 252.026201 156.5
[M+CH3COO]- 266.041851 173.1
[M+Na-2H]- 228.002666 146.3
[M]+ 207.02745142 132.5
[M]- 207.02854858 132.5
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