CID 767958

1-(4-aminophenyl)cyclopentanecarbonitrile

Structural Information

Molecular Formula

C₁₂H₁₄N₂

SMILES

C1CCC(C1)(C#N)C2=CC=C(C=C2)N

InChI

InChI=1S/C12H14N2/c13-9-12(7-1-2-8-12)10-3-5-11(14)6-4-10/h3-6H,1-2,7-8,14H2

InChIKey

GIBAIULVBOBDED-UHFFFAOYSA-N

Compound name

1-(4-aminophenyl)cyclopentane-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 69
Patents: 186.11569 Da
Monoisotopic Mass: 2.3
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]+	187.12297	145.8
[M+Na]+	209.10491	155.4
[M-H]-	185.10841	151.0
[M+NH4]+	204.14951	166.3
[M+K]+	225.07885	149.3
[M+H-H2O]+	169.11295	133.3
[M+HCOO]-	231.11389	165.6
[M+CH3COO]-	245.12954	157.4
[M+Na-2H]-	207.09036	149.7
[M]+	186.11514	136.5
[M]-	186.11624	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe