CID 45075570

3-[(benzyloxy)methyl]pyrrolidine

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

C1CNCC1COCC2=CC=CC=C2

InChI

InChI=1S/C12H17NO/c1-2-4-11(5-3-1)9-14-10-12-6-7-13-8-12/h1-5,12-13H,6-10H2

InChIKey

RFOAPIACLKWTAY-UHFFFAOYSA-N

Compound name

3-(phenylmethoxymethyl)pyrrolidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 191.13101 Da
Monoisotopic Mass: 1.5
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]+	192.138286	143.7
[M+Na]+	214.120228	148.5
[M-H]-	190.123734	146.7
[M+NH4]+	209.164833	162.4
[M+K]+	230.094168	145.3
[M+H-H2O]+	174.128270	136.2
[M+HCOO]-	236.129211	164.1
[M+CH3COO]-	250.144861	178.7
[M+Na-2H]-	212.105676	147.7
[M]+	191.13046142	140.0
[M]-	191.13155858	140.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe