CID 605191

89143-07-7

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

CCCOC1=CC=C(C=C1)N2C(=O)C=CC2=O

InChI

InChI=1S/C13H13NO3/c1-2-9-17-11-5-3-10(4-6-11)14-12(15)7-8-13(14)16/h3-8H,2,9H2,1H3

InChIKey

OVDHKYNXUCBNMQ-UHFFFAOYSA-N

Compound name

1-(4-propoxyphenyl)pyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 231.08954 Da
Monoisotopic Mass: 2.0
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]+	232.096816	149.0
[M+Na]+	254.078758	158.2
[M-H]-	230.082264	155.0
[M+NH4]+	249.123363	167.6
[M+K]+	270.052698	155.2
[M+H-H2O]+	214.086800	141.8
[M+HCOO]-	276.087741	172.9
[M+CH3COO]-	290.103391	189.8
[M+Na-2H]-	252.064206	152.1
[M]+	231.08899142	151.7
[M]-	231.09008858	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe