CID 3739108

73109-31-6

Structural Information

Molecular Formula

C₁₆H₁₃NO₂

SMILES

CC1=CC=C(C=C1)N2C(=O)CC3=CC=CC=C3C2=O

InChI

InChI=1S/C16H13NO2/c1-11-6-8-13(9-7-11)17-15(18)10-12-4-2-3-5-14(12)16(17)19/h2-9H,10H2,1H3

InChIKey

NKALWHIBQTXTMK-UHFFFAOYSA-N

Compound name

2-(4-methylphenyl)-4H-isoquinoline-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 1
Patents: 251.09464 Da
Monoisotopic Mass: 2.8
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]+	252.10192	155.3
[M+Na]+	274.08386	164.6
[M-H]-	250.08736	161.9
[M+NH4]+	269.12846	172.2
[M+K]+	290.05780	159.7
[M+H-H2O]+	234.09190	147.0
[M+HCOO]-	296.09284	175.4
[M+CH3COO]-	310.10849	167.8
[M+Na-2H]-	272.06931	160.6
[M]+	251.09409	154.4
[M]-	251.09519	154.4

Literature stripe

literature stripe

Patent stripe

patents stripe