CID 10954558

100713-02-8

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: 13
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]+	200.10700	144.8
[M+Na]+	222.08894	158.3
[M+NH4]+	217.13354	153.6
[M+K]+	238.06288	152.8
[M-H]-	198.09244	148.3
[M+Na-2H]-	220.07439	153.3
[M]+	199.09917	147.7
[M]-	199.10027	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe