CID 20526931

61807-67-8

Structural Information

Molecular Formula

C₉H₁₀ClNO

SMILES

C1=CC=C(C(=C1)CC(=O)Cl)CN

InChI

InChI=1S/C9H10ClNO/c10-9(12)5-7-3-1-2-4-8(7)6-11/h1-4H,5-6,11H2

InChIKey

RYCDIJPJVSVMHH-UHFFFAOYSA-N

Compound name

2-[2-(aminomethyl)phenyl]acetyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 183.04509 Da
Monoisotopic Mass: 1.2
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]+	184.052366	137.0
[M+Na]+	206.034308	145.3
[M-H]-	182.037814	140.2
[M+NH4]+	201.078913	157.3
[M+K]+	222.008248	141.3
[M+H-H2O]+	166.042350	132.2
[M+HCOO]-	228.043291	156.8
[M+CH3COO]-	242.058941	182.4
[M+Na-2H]-	204.019756	142.0
[M]+	183.04454142	137.6
[M]-	183.04563858	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe