CID 25015515

1048371-03-4

Structural Information

Molecular Formula
C17H13NO3
SMILES
C1=CC=C(C=C1)C(=O)COC2=CC=CC3=C2C=CNC3=O
InChI
InChI=1S/C17H13NO3/c19-15(12-5-2-1-3-6-12)11-21-16-8-4-7-14-13(16)9-10-18-17(14)20/h1-10H,11H2,(H,18,20)
InChIKey
JJWMRRNGWSITSQ-UHFFFAOYSA-N
Compound name
5-phenacyloxy-2H-isoquinolin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

136
Patents

279.08954 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.096816 161.6
[M+Na]+ 302.078758 169.6
[M-H]- 278.082264 166.6
[M+NH4]+ 297.123363 176.0
[M+K]+ 318.052698 164.3
[M+H-H2O]+ 262.086800 152.8
[M+HCOO]- 324.087741 181.8
[M+CH3COO]- 338.103391 172.9
[M+Na-2H]- 300.064206 168.2
[M]+ 279.08899142 162.0
[M]- 279.09008858 162.0
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