CID 286520

14794-06-0

Structural Information

Molecular Formula

C₁₃H₁₁NO₄

SMILES

CCOC(=O)C1=CC=C(C=C1)N2C(=O)C=CC2=O

InChI

InChI=1S/C13H11NO4/c1-2-18-13(17)9-3-5-10(6-4-9)14-11(15)7-8-12(14)16/h3-8H,2H2,1H3

InChIKey

DISBFDYIBYWYJZ-UHFFFAOYSA-N

Compound name

ethyl 4-(2,5-dioxopyrrol-1-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 24
Patents: 245.0688 Da
Monoisotopic Mass: 1.3
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]+	246.07608	153.6
[M+Na]+	268.05802	165.5
[M+NH4]+	263.10262	160.0
[M+K]+	284.03196	162.1
[M-H]-	244.06152	154.9
[M+Na-2H]-	266.04347	159.1
[M]+	245.06825	155.4
[M]-	245.06935	155.4

Literature stripe

literature stripe

Patent stripe

patents stripe