CID 24707391

4-[(propylamino)methyl]benzonitrile

Structural Information

Molecular Formula

C₁₁H₁₄N₂

SMILES

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

InChI

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

InChIKey

WVMJPCSZNOQIAJ-UHFFFAOYSA-N

Compound name

4-(propylaminomethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 174.11569 Da
Monoisotopic Mass: 1.9
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]+	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

No literature data available for this compound.

Patent stripe

patents stripe