CID 2826528

2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione

Structural Information

Molecular Formula

C₁₅H₁₃NO₃

SMILES

CC(CN1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O)O

InChI

InChI=1S/C15H13NO3/c1-9(17)8-16-14(18)11-6-2-4-10-5-3-7-12(13(10)11)15(16)19/h2-7,9,17H,8H2,1H3

InChIKey

AGQLGLHBBYLUPZ-UHFFFAOYSA-N

Compound name

2-(2-hydroxypropyl)benzo[de]isoquinoline-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 2
Patents: 255.08954 Da
Monoisotopic Mass: 1.9
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]+	256.096816	155.9
[M+Na]+	278.078758	164.6
[M-H]-	254.082264	158.1
[M+NH4]+	273.123363	173.4
[M+K]+	294.052698	160.4
[M+H-H2O]+	238.086800	148.8
[M+HCOO]-	300.087741	172.3
[M+CH3COO]-	314.103391	196.8
[M+Na-2H]-	276.064206	161.3
[M]+	255.08899142	156.9
[M]-	255.09008858	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe