CID 457597

90389-98-3

Structural Information

Molecular Formula

C₁₁H₁₄N₂

SMILES

CCCNCC1=CC(=CC=C1)C#N

InChI

InChI=1S/C11H14N2/c1-2-6-13-9-11-5-3-4-10(7-11)8-12/h3-5,7,13H,2,6,9H2,1H3

InChIKey

GRMACXDNKJBCRA-UHFFFAOYSA-N

Compound name

3-(propylaminomethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 174.11569 Da
Monoisotopic Mass: 2.0
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]+	175.12297	139.7
[M+Na]+	197.10491	148.6
[M-H]-	173.10841	142.8
[M+NH4]+	192.14951	157.9
[M+K]+	213.07885	145.1
[M+H-H2O]+	157.11295	127.2
[M+HCOO]-	219.11389	160.9
[M+CH3COO]-	233.12954	196.5
[M+Na-2H]-	195.09036	145.9
[M]+	174.11514	134.9
[M]-	174.11624	134.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.