CID 457599

90390-01-5

Structural Information

Molecular Formula

C₁₃H₁₈N₂

SMILES

CCCCCNCC1=CC(=CC=C1)C#N

InChI

InChI=1S/C13H18N2/c1-2-3-4-8-15-11-13-7-5-6-12(9-13)10-14/h5-7,9,15H,2-4,8,11H2,1H3

InChIKey

GQJSKTVYAFBAQS-UHFFFAOYSA-N

Compound name

3-[(pentylamino)methyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 202.147 Da
Monoisotopic Mass: 2.9
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]+	203.15428	147.6
[M+Na]+	225.13622	155.7
[M-H]-	201.13972	150.3
[M+NH4]+	220.18082	164.7
[M+K]+	241.11016	151.7
[M+H-H2O]+	185.14426	134.7
[M+HCOO]-	247.14520	168.2
[M+CH3COO]-	261.16085	202.0
[M+Na-2H]-	223.12167	152.9
[M]+	202.14645	143.4
[M]-	202.14755	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe