CID 3130885

135980-46-0

Structural Information

Molecular Formula

C₁₅H₁₁NO₄

SMILES

CC(C(=O)O)N1C(=O)C2=CC=CC3=C2C(=CC=C3)C1=O

InChI

InChI=1S/C15H11NO4/c1-8(15(19)20)16-13(17)10-6-2-4-9-5-3-7-11(12(9)10)14(16)18/h2-8H,1H3,(H,19,20)

InChIKey

KIMLTYQVHBXGLG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 269.06882 Da
Monoisotopic Mass: 2.1
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]+	270.076096	157.0
[M+Na]+	292.058038	165.4
[M-H]-	268.061544	159.2
[M+NH4]+	287.102643	173.6
[M+K]+	308.031978	161.9
[M+H-H2O]+	252.066080	150.0
[M+HCOO]-	314.067021	172.7
[M+CH3COO]-	328.082671	199.2
[M+Na-2H]-	290.043486	161.5
[M]+	269.06827142	158.2
[M]-	269.06936858	158.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe