CID 21180390

321198-27-0

Structural Information

Molecular Formula

C₁₂H₁₄N₂

SMILES

C1CCN(C1)CC2=CC(=CC=C2)C#N

InChI

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

InChIKey

AAVUHDFNXPJROH-UHFFFAOYSA-N

Compound name

3-(pyrrolidin-1-ylmethyl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 103
Patents: 186.11569 Da
Monoisotopic Mass: 2.5
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	141.7
[M+Na]+	209.10491	150.6
[M-H]-	185.10841	145.4
[M+NH4]+	204.14951	159.5
[M+K]+	225.07885	145.5
[M+H-H2O]+	169.11295	127.6
[M+HCOO]-	231.11389	159.8
[M+CH3COO]-	245.12954	152.9
[M+Na-2H]-	207.09036	145.4
[M]+	186.11514	134.0
[M]-	186.11624	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe