CID 34227

Acetonitrile, o-anisidino-

Structural Information

Molecular Formula

C₉H₁₀N₂O

SMILES

COC1=CC=CC=C1NCC#N

InChI

InChI=1S/C9H10N2O/c1-12-9-5-3-2-4-8(9)11-7-6-10/h2-5,11H,7H2,1H3

InChIKey

YLHGOLRGUDDMDW-UHFFFAOYSA-N

Compound name

2-(2-methoxyanilino)acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 162.07932 Da
Monoisotopic Mass: 1.5
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]+	163.086596	134.2
[M+Na]+	185.068538	143.6
[M-H]-	161.072044	137.5
[M+NH4]+	180.113143	152.6
[M+K]+	201.042478	141.2
[M+H-H2O]+	145.076580	121.7
[M+HCOO]-	207.077521	156.1
[M+CH3COO]-	221.093171	192.9
[M+Na-2H]-	183.053986	141.3
[M]+	162.07877142	129.9
[M]-	162.07986858	129.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe