CID 22569269

180080-56-2

Structural Information

Molecular Formula

C₉H₁₂N₂O

SMILES

CC(=O)NCC1=CC(=CC=C1)N

InChI

InChI=1S/C9H12N2O/c1-7(12)11-6-8-3-2-4-9(10)5-8/h2-5H,6,10H2,1H3,(H,11,12)

InChIKey

AJFXJYSVZXKJPL-UHFFFAOYSA-N

Compound name

N-[(3-aminophenyl)methyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 164.09496 Da
Monoisotopic Mass: -0.1
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]+	165.102236	134.9
[M+Na]+	187.084178	141.6
[M-H]-	163.087684	138.3
[M+NH4]+	182.128783	154.8
[M+K]+	203.058118	139.6
[M+H-H2O]+	147.092220	128.7
[M+HCOO]-	209.093161	160.3
[M+CH3COO]-	223.108811	182.9
[M+Na-2H]-	185.069626	140.6
[M]+	164.09441142	132.6
[M]-	164.09550858	132.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe