CID 63339

Nitromethaqualone

Structural Information

Molecular Formula
C16H13N3O4
SMILES
CC1=NC2=CC=CC=C2C(=O)N1C3=C(C=C(C=C3)[N+](=O)[O-])OC
InChI
InChI=1S/C16H13N3O4/c1-10-17-13-6-4-3-5-12(13)16(20)18(10)14-8-7-11(19(21)22)9-15(14)23-2/h3-9H,1-2H3
InChIKey
RZHHDMJWDYJXAW-UHFFFAOYSA-N
Compound name
3-(2-methoxy-4-nitrophenyl)-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

74
Patents

311.0906 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09788 169.3
[M+Na]+ 334.07982 178.7
[M-H]- 310.08332 175.3
[M+NH4]+ 329.12442 181.4
[M+K]+ 350.05376 170.3
[M+H-H2O]+ 294.08786 163.9
[M+HCOO]- 356.08880 191.2
[M+CH3COO]- 370.10445 201.9
[M+Na-2H]- 332.06527 177.5
[M]+ 311.09005 171.2
[M]- 311.09115 171.2
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