CID 68765

Nitraquazone

Structural Information

Molecular Formula
C16H13N3O4
SMILES
CCN1C(=O)C2=CC=CC=C2N(C1=O)C3=CC(=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C16H13N3O4/c1-2-17-15(20)13-8-3-4-9-14(13)18(16(17)21)11-6-5-7-12(10-11)19(22)23/h3-10H,2H2,1H3
InChIKey
GNWCRBFQZDJFTI-UHFFFAOYSA-N
Compound name
3-ethyl-1-(3-nitrophenyl)quinazoline-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

1029
Patents

311.0906 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.097876 168.7
[M+Na]+ 334.079818 178.3
[M-H]- 310.083324 174.7
[M+NH4]+ 329.124423 180.8
[M+K]+ 350.053758 169.3
[M+H-H2O]+ 294.087860 163.3
[M+HCOO]- 356.088801 190.8
[M+CH3COO]- 370.104451 201.1
[M+Na-2H]- 332.065266 176.9
[M]+ 311.09005142 169.9
[M]- 311.09114858 169.9
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