CID 10954558

1-(1-benzyl-1h-pyrrol-2-yl)ethan-1-one

Structural Information

Molecular Formula

C₁₃H₁₃NO

SMILES

CC(=O)C1=CC=CN1CC2=CC=CC=C2

InChI

InChI=1S/C13H13NO/c1-11(15)13-8-5-9-14(13)10-12-6-3-2-4-7-12/h2-9H,10H2,1H3

InChIKey

ZXKCNDMXROKKRO-UHFFFAOYSA-N

Compound name

1-(1-benzylpyrrol-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 199.09972 Da
Monoisotopic Mass: 2.3
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]+	200.106996	143.6
[M+Na]+	222.088938	151.6
[M-H]-	198.092444	149.2
[M+NH4]+	217.133543	163.1
[M+K]+	238.062878	148.4
[M+H-H2O]+	182.096980	136.2
[M+HCOO]-	244.097921	167.3
[M+CH3COO]-	258.113571	184.7
[M+Na-2H]-	220.074386	147.8
[M]+	199.09917142	144.1
[M]-	199.10026858	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe