CID 24212888

853334-02-8

Structural Information

Molecular Formula
C18H17ClN2O
SMILES
CC1=CC(=C(C(=C1)C)CN2C=NC3=C(C2=O)C=C(C=C3)Cl)C
InChI
InChI=1S/C18H17ClN2O/c1-11-6-12(2)16(13(3)7-11)9-21-10-20-17-5-4-14(19)8-15(17)18(21)22/h4-8,10H,9H2,1-3H3
InChIKey
PPLJROZDKHQYOQ-UHFFFAOYSA-N
Compound name
6-chloro-3-[(2,4,6-trimethylphenyl)methyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.10294 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.110216 172.5
[M+Na]+ 335.092158 185.3
[M-H]- 311.095664 178.2
[M+NH4]+ 330.136763 187.3
[M+K]+ 351.066098 177.8
[M+H-H2O]+ 295.100200 163.6
[M+HCOO]- 357.101141 188.1
[M+CH3COO]- 371.116791 184.6
[M+Na-2H]- 333.077606 176.5
[M]+ 312.10239142 177.8
[M]- 312.10348858 177.8
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.