CID 690950

56813-55-9

Structural Information

Molecular Formula

C₁₉H₁₁NO₄

SMILES

C1=CC=C(C(=C1)C(=O)O)N2C(=O)C3=CC=CC4=C3C(=CC=C4)C2=O

InChI

InChI=1S/C19H11NO4/c21-17-13-8-3-5-11-6-4-9-14(16(11)13)18(22)20(17)15-10-2-1-7-12(15)19(23)24/h1-10H,(H,23,24)

InChIKey

ZUTNAGBPVPAWSD-UHFFFAOYSA-N

Compound name

2-(1,3-dioxobenzo[de]isoquinolin-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 1
Patents: 317.06882 Da
Monoisotopic Mass: 3.2
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]+	318.07610	170.7
[M+Na]+	340.05804	179.6
[M-H]-	316.06154	176.2
[M+NH4]+	335.10264	184.9
[M+K]+	356.03198	174.3
[M+H-H2O]+	300.06608	161.6
[M+HCOO]-	362.06702	187.1
[M+CH3COO]-	376.08267	181.5
[M+Na-2H]-	338.04349	175.7
[M]+	317.06827	171.4
[M]-	317.06937	171.4

Literature stripe

literature stripe

Patent stripe

patents stripe