CID 90240

1-(o-chlorobenzyl)-1h-pyrrole

Structural Information

Molecular Formula

C₁₁H₁₀ClN

SMILES

C1=CC=C(C(=C1)CN2C=CC=C2)Cl

InChI

InChI=1S/C11H10ClN/c12-11-6-2-1-5-10(11)9-13-7-3-4-8-13/h1-8H,9H2

InChIKey

HEQHSFOPJKRGFK-UHFFFAOYSA-N

Compound name

1-[(2-chlorophenyl)methyl]pyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 191.05017 Da
Monoisotopic Mass: 2.9
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]+	192.05745	139.1
[M+Na]+	214.03939	148.8
[M-H]-	190.04289	144.5
[M+NH4]+	209.08399	160.0
[M+K]+	230.01333	143.8
[M+H-H2O]+	174.04743	132.4
[M+HCOO]-	236.04837	159.3
[M+CH3COO]-	250.06402	153.1
[M+Na-2H]-	212.02484	144.9
[M]+	191.04962	140.8
[M]-	191.05072	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe