CID 3829791

3-benzylpyrrolidine

Structural Information

Molecular Formula

C₁₁H₁₅N

SMILES

C1CNCC1CC2=CC=CC=C2

InChI

InChI=1S/C11H15N/c1-2-4-10(5-3-1)8-11-6-7-12-9-11/h1-5,11-12H,6-9H2

InChIKey

HFBLCYZEOGXHDP-UHFFFAOYSA-N

Compound name

3-benzylpyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 368
Patents: 161.12045 Da
Monoisotopic Mass: 2.1
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]+	162.127726	135.9
[M+Na]+	184.109668	141.3
[M-H]-	160.113174	139.1
[M+NH4]+	179.154273	156.0
[M+K]+	200.083608	137.8
[M+H-H2O]+	144.117710	128.8
[M+HCOO]-	206.118651	156.4
[M+CH3COO]-	220.134301	148.2
[M+Na-2H]-	182.095116	140.6
[M]+	161.11990142	130.5
[M]-	161.12099858	130.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe