CID 63996

Brn 5348516

Structural Information

Molecular Formula
C18H16N2O3
SMILES
COC1=CC=C(C=C1)C(=O)CCN2C=NC3=CC=CC=C3C2=O
InChI
InChI=1S/C18H16N2O3/c1-23-14-8-6-13(7-9-14)17(21)10-11-20-12-19-16-5-3-2-4-15(16)18(20)22/h2-9,12H,10-11H2,1H3
InChIKey
PYHAEMUIQKJBKD-UHFFFAOYSA-N
Compound name
3-[3-(4-methoxyphenyl)-3-oxopropyl]quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1161 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.12338 171.1
[M+Na]+ 331.10532 179.9
[M-H]- 307.10882 176.1
[M+NH4]+ 326.14992 183.8
[M+K]+ 347.07926 175.0
[M+H-H2O]+ 291.11336 160.9
[M+HCOO]- 353.11430 190.9
[M+CH3COO]- 367.12995 206.0
[M+Na-2H]- 329.09077 176.8
[M]+ 308.11555 174.4
[M]- 308.11665 174.4
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.