CID 13421304

Schembl7418452

Structural Information

Molecular Formula

C₁₀H₁₂N₂

SMILES

C1=CC(=CC=C1CCCN)C#N

InChI

InChI=1S/C10H12N2/c11-7-1-2-9-3-5-10(8-12)6-4-9/h3-6H,1-2,7,11H2

InChIKey

ZUWSRLDHDDWPIM-UHFFFAOYSA-N

Compound name

4-(3-aminopropyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 160.10005 Da
Monoisotopic Mass: 1.3
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]+	161.10733	136.6
[M+Na]+	183.08927	145.8
[M-H]-	159.09277	139.4
[M+NH4]+	178.13387	155.0
[M+K]+	199.06321	142.3
[M+H-H2O]+	143.09731	124.3
[M+HCOO]-	205.09825	157.5
[M+CH3COO]-	219.11390	193.2
[M+Na-2H]-	181.07472	142.3
[M]+	160.09950	130.5
[M]-	160.10060	130.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe