CID 63356

Chi 21

Structural Information

Molecular Formula
C16H13N3O3
SMILES
CC1=C(C=CC(=C1)[N+](=O)[O-])N2C(=NC3=CC=CC=C3C2=O)C
InChI
InChI=1S/C16H13N3O3/c1-10-9-12(19(21)22)7-8-15(10)18-11(2)17-14-6-4-3-5-13(14)16(18)20/h3-9H,1-2H3
InChIKey
WZROKYYKHIRGGG-UHFFFAOYSA-N
Compound name
2-methyl-3-(2-methyl-4-nitrophenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.0957 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.10298 166.1
[M+Na]+ 318.08492 175.8
[M-H]- 294.08842 172.1
[M+NH4]+ 313.12952 179.1
[M+K]+ 334.05886 166.8
[M+H-H2O]+ 278.09296 161.0
[M+HCOO]- 340.09390 188.0
[M+CH3COO]- 354.10955 199.7
[M+Na-2H]- 316.07037 174.2
[M]+ 295.09515 166.8
[M]- 295.09625 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe