CID 135467730

Chembl142092

Structural Information

Molecular Formula
C20H21N3O2
SMILES
COC1=CC=CC(=C1)C2=NC3=C(C=C(C=C3)N4CCCCC4)C(=O)N2
InChI
InChI=1S/C20H21N3O2/c1-25-16-7-5-6-14(12-16)19-21-18-9-8-15(13-17(18)20(24)22-19)23-10-3-2-4-11-23/h5-9,12-13H,2-4,10-11H2,1H3,(H,21,22,24)
InChIKey
ITDPRFDBDKNVET-UHFFFAOYSA-N
Compound name
2-(3-methoxyphenyl)-6-piperidin-1-yl-3H-quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

335.1634 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.17068 182.0
[M+Na]+ 358.15262 188.7
[M-H]- 334.15612 186.4
[M+NH4]+ 353.19722 191.0
[M+K]+ 374.12656 181.5
[M+H-H2O]+ 318.16066 169.9
[M+HCOO]- 380.16160 195.7
[M+CH3COO]- 394.17725 190.3
[M+Na-2H]- 356.13807 185.8
[M]+ 335.16285 177.9
[M]- 335.16395 177.9
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