CID 63269

2-acetonyl-3-o-tolyl-4(3h)-quinazolinone

Structural Information

Molecular Formula
C18H16N2O2
SMILES
CC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)CC(=O)C
InChI
InChI=1S/C18H16N2O2/c1-12-7-3-6-10-16(12)20-17(11-13(2)21)19-15-9-5-4-8-14(15)18(20)22/h3-10H,11H2,1-2H3
InChIKey
BISZUGFDMJKJJQ-UHFFFAOYSA-N
Compound name
3-(2-methylphenyl)-2-(2-oxopropyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

292.1212 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.128476 168.0
[M+Na]+ 315.110418 178.0
[M-H]- 291.113924 173.5
[M+NH4]+ 310.155023 181.8
[M+K]+ 331.084358 172.5
[M+H-H2O]+ 275.118460 158.3
[M+HCOO]- 337.119401 187.7
[M+CH3COO]- 351.135051 205.1
[M+Na-2H]- 313.095866 173.0
[M]+ 292.12065142 170.4
[M]- 292.12174858 170.4
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