CID 23293121

204078-98-8

Structural Information

Molecular Formula

C₁₂H₁₀N₂O

SMILES

C1=CC=C(C(=C1)C#N)NCC2=CC=CO2

InChI

InChI=1S/C12H10N2O/c13-8-10-4-1-2-6-12(10)14-9-11-5-3-7-15-11/h1-7,14H,9H2

InChIKey

KUDSLEWSBLTGCG-UHFFFAOYSA-N

Compound name

2-(furan-2-ylmethylamino)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 198.07932 Da
Monoisotopic Mass: 2.8
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]+	199.086596	145.1
[M+Na]+	221.068538	155.1
[M-H]-	197.072044	150.9
[M+NH4]+	216.113143	162.2
[M+K]+	237.042478	151.1
[M+H-H2O]+	181.076580	131.4
[M+HCOO]-	243.077521	167.1
[M+CH3COO]-	257.093171	157.2
[M+Na-2H]-	219.053986	151.3
[M]+	198.07877142	140.6
[M]-	198.07986858	140.6

Literature stripe

literature stripe

Patent stripe

patents stripe