CID 223681

5450-40-8

Structural Information

Molecular Formula

C₁₄H₁₁NO₃

SMILES

C1=CC2=C3C(=C1)C(=O)N(C(=O)C3=CC=C2)CCO

InChI

InChI=1S/C14H11NO3/c16-8-7-15-13(17)10-5-1-3-9-4-2-6-11(12(9)10)14(15)18/h1-6,16H,7-8H2

InChIKey

XKPZHSCHHBRGLY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 34
Patents: 241.0739 Da
Monoisotopic Mass: 1.5
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]+	242.081176	151.2
[M+Na]+	264.063118	160.7
[M-H]-	240.066624	153.6
[M+NH4]+	259.107723	169.4
[M+K]+	280.037058	156.2
[M+H-H2O]+	224.071160	144.1
[M+HCOO]-	286.072101	169.0
[M+CH3COO]-	300.087751	192.9
[M+Na-2H]-	262.048566	158.4
[M]+	241.07335142	152.5
[M]-	241.07444858	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe