CID 124203213

1-(2-oxo-2-phenylethyl)-1h-pyrrole-2-carbaldehyde

Structural Information

Molecular Formula

C₁₃H₁₁NO₂

SMILES

C1=CC=C(C=C1)C(=O)CN2C=CC=C2C=O

InChI

InChI=1S/C13H11NO2/c15-10-12-7-4-8-14(12)9-13(16)11-5-2-1-3-6-11/h1-8,10H,9H2

InChIKey

FYKNTVQRXPNYDG-UHFFFAOYSA-N

Compound name

1-phenacylpyrrole-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 213.07898 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]+	214.086256	145.8
[M+Na]+	236.068198	153.9
[M-H]-	212.071704	151.4
[M+NH4]+	231.112803	164.6
[M+K]+	252.042138	150.7
[M+H-H2O]+	196.076240	138.3
[M+HCOO]-	258.077181	169.9
[M+CH3COO]-	272.092831	185.9
[M+Na-2H]-	234.053646	149.9
[M]+	213.07843142	147.0
[M]-	213.07952858	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe