CID 12403308

40691-63-2

Structural Information

Molecular Formula

C₁₅H₁₃NO

SMILES

C1C(C2=CC=CC=C2C(=O)N1)C3=CC=CC=C3

InChI

InChI=1S/C15H13NO/c17-15-13-9-5-4-8-12(13)14(10-16-15)11-6-2-1-3-7-11/h1-9,14H,10H2,(H,16,17)

InChIKey

NGJFKRNZIPGFKZ-UHFFFAOYSA-N

Compound name

4-phenyl-3,4-dihydro-2H-isoquinolin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 223.09972 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	224.10700	148.8
[M+Na]+	246.08894	156.1
[M-H]-	222.09244	153.4
[M+NH4]+	241.13354	165.7
[M+K]+	262.06288	150.4
[M+H-H2O]+	206.09698	140.8
[M+HCOO]-	268.09792	167.4
[M+CH3COO]-	282.11357	160.5
[M+Na-2H]-	244.07439	155.7
[M]+	223.09917	144.2
[M]-	223.10027	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe