CID 243296

6943-90-4

Structural Information

Molecular Formula

C₁₂H₁₁NO₂

SMILES

C1=CC=C(C=C1)CCN2C(=O)C=CC2=O

InChI

InChI=1S/C12H11NO2/c14-11-6-7-12(15)13(11)9-8-10-4-2-1-3-5-10/h1-7H,8-9H2

InChIKey

YDGBGLKCFQULNS-UHFFFAOYSA-N

Compound name

1-(2-phenylethyl)pyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 234
Patents: 201.07898 Da
Monoisotopic Mass: 1.4
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]+	202.08626	141.9
[M+Na]+	224.06820	150.7
[M-H]-	200.07170	147.6
[M+NH4]+	219.11280	161.5
[M+K]+	240.04214	147.4
[M+H-H2O]+	184.07624	134.8
[M+HCOO]-	246.07718	165.9
[M+CH3COO]-	260.09283	183.5
[M+Na-2H]-	222.05365	146.1
[M]+	201.07843	142.4
[M]-	201.07953	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe