CID 289748

4-acetamidophenylacetonitrile

Structural Information

Molecular Formula

C₁₀H₁₀N₂O

SMILES

CC(=O)NC1=CC=C(C=C1)CC#N

InChI

InChI=1S/C10H10N2O/c1-8(13)12-10-4-2-9(3-5-10)6-7-11/h2-5H,6H2,1H3,(H,12,13)

InChIKey

SPAOQNOLRMENDZ-UHFFFAOYSA-N

Compound name

N-[4-(cyanomethyl)phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 74
Patents: 174.07932 Da
Monoisotopic Mass: 1.0
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]+	175.08660	140.2
[M+Na]+	197.06854	149.3
[M-H]-	173.07204	143.5
[M+NH4]+	192.11314	158.1
[M+K]+	213.04248	146.5
[M+H-H2O]+	157.07658	127.6
[M+HCOO]-	219.07752	161.0
[M+CH3COO]-	233.09317	194.9
[M+Na-2H]-	195.05399	145.4
[M]+	174.07877	134.9
[M]-	174.07987	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe