CID 853041

302913-31-1

Structural Information

Molecular Formula
C16H13ClN2O
SMILES
CC1=CC=C(C=C1)CN2C=NC3=C(C2=O)C=CC(=C3)Cl
InChI
InChI=1S/C16H13ClN2O/c1-11-2-4-12(5-3-11)9-19-10-18-15-8-13(17)6-7-14(15)16(19)20/h2-8,10H,9H2,1H3
InChIKey
HIJGKMLIDCAGSC-UHFFFAOYSA-N
Compound name
7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.07166 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.078936 163.0
[M+Na]+ 307.060878 174.9
[M-H]- 283.064384 168.3
[M+NH4]+ 302.105483 178.3
[M+K]+ 323.034818 167.7
[M+H-H2O]+ 267.068920 154.1
[M+HCOO]- 329.069861 179.4
[M+CH3COO]- 343.085511 175.3
[M+Na-2H]- 305.046326 169.6
[M]+ 284.07111142 166.8
[M]- 284.07220858 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

No patent data available for this compound.