CID 1515497

(r)-1-benzyl-3-pyrrolidinecarbonitrile

Structural Information

Molecular Formula

C₁₂H₁₄N₂

SMILES

C1CN(C[C@@H]1C#N)CC2=CC=CC=C2

InChI

InChI=1S/C12H14N2/c13-8-12-6-7-14(10-12)9-11-4-2-1-3-5-11/h1-5,12H,6-7,9-10H2/t12-/m0/s1

InChIKey

RYCQUUNQHVAFSM-LBPRGKRZSA-N

Compound name

(3R)-1-benzylpyrrolidine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 121
Patents: 186.11569 Da
Monoisotopic Mass: 1.6
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]+	187.122966	141.7
[M+Na]+	209.104908	150.6
[M-H]-	185.108414	145.4
[M+NH4]+	204.149513	159.5
[M+K]+	225.078848	145.5
[M+H-H2O]+	169.112950	127.6
[M+HCOO]-	231.113891	159.8
[M+CH3COO]-	245.129541	152.9
[M+Na-2H]-	207.090356	145.4
[M]+	186.11514142	134.0
[M]-	186.11623858	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe