CID 23914

Etaqualone

Structural Information

Molecular Formula
C17H16N2O
SMILES
CCC1=CC=CC=C1N2C(=NC3=CC=CC=C3C2=O)C
InChI
InChI=1S/C17H16N2O/c1-3-13-8-4-7-11-16(13)19-12(2)18-15-10-6-5-9-14(15)17(19)20/h4-11H,3H2,1-2H3
InChIKey
UVTJKLLUVOTSOB-UHFFFAOYSA-N
Compound name
3-(2-ethylphenyl)-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

720
Patents

264.12625 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.133526 161.6
[M+Na]+ 287.115468 172.3
[M-H]- 263.118974 167.1
[M+NH4]+ 282.160073 176.9
[M+K]+ 303.089408 166.4
[M+H-H2O]+ 247.123510 152.1
[M+HCOO]- 309.124451 182.3
[M+CH3COO]- 323.140101 173.9
[M+Na-2H]- 285.100916 168.2
[M]+ 264.12570142 163.6
[M]- 264.12679858 163.6
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