CID 8899670

3-(phenylamino)propanamide

Structural Information

Molecular Formula

C₉H₁₂N₂O

SMILES

C1=CC=C(C=C1)NCCC(=O)N

InChI

InChI=1S/C9H12N2O/c10-9(12)6-7-11-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H2,10,12)

InChIKey

BNXCBLMAWSXTKD-UHFFFAOYSA-N

Compound name

3-anilinopropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 58
Patents: 164.09496 Da
Monoisotopic Mass: 1.3
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]+	165.102236	134.6
[M+Na]+	187.084178	140.3
[M-H]-	163.087684	137.5
[M+NH4]+	182.128783	154.1
[M+K]+	203.058118	138.3
[M+H-H2O]+	147.092220	128.1
[M+HCOO]-	209.093161	160.0
[M+CH3COO]-	223.108811	182.4
[M+Na-2H]-	185.069626	141.1
[M]+	164.09441142	132.0
[M]-	164.09550858	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe