CID 63127

16064-13-4

Structural Information

Molecular Formula
C9H7N3O3
SMILES
CN1C=NC2=C(C1=O)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O3/c1-11-5-10-8-3-2-6(12(14)15)4-7(8)9(11)13/h2-5H,1H3
InChIKey
VKKHWBJUIXIVFV-UHFFFAOYSA-N
Compound name
3-methyl-6-nitroquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

12
Patents

205.04874 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.05602 138.0
[M+Na]+ 228.03796 148.2
[M-H]- 204.04146 140.9
[M+NH4]+ 223.08256 154.9
[M+K]+ 244.01190 141.4
[M+H-H2O]+ 188.04600 135.1
[M+HCOO]- 250.04694 161.3
[M+CH3COO]- 264.06259 180.1
[M+Na-2H]- 226.02341 148.9
[M]+ 205.04819 138.2
[M]- 205.04929 138.3
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