CID 816982

6-nitro-2,4(1h,3h)-quinazolinedione

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

116
Patents

207.028 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.03528 135.5
[M+Na]+ 230.01722 145.4
[M-H]- 206.02072 135.9
[M+NH4]+ 225.06182 150.8
[M+K]+ 245.99116 137.0
[M+H-H2O]+ 190.02526 133.3
[M+HCOO]- 252.02620 156.5
[M+CH3COO]- 266.04185 173.1
[M+Na-2H]- 228.00267 146.3
[M]+ 207.02745 132.5
[M]- 207.02855 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