CID 536645

76784-33-3

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

C1C(C(CN1CC2=CC=CC=C2)O)O

InChI

InChI=1S/C11H15NO2/c13-10-7-12(8-11(10)14)6-9-4-2-1-3-5-9/h1-5,10-11,13-14H,6-8H2

InChIKey

QJRIUWQPJVPYSO-UHFFFAOYSA-N

Compound name

1-benzylpyrrolidine-3,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 465
Patents: 193.11028 Da
Monoisotopic Mass: 0.3
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]+	194.117556	142.4
[M+Na]+	216.099498	149.1
[M-H]-	192.103004	145.1
[M+NH4]+	211.144103	161.0
[M+K]+	232.073438	145.7
[M+H-H2O]+	176.107540	135.8
[M+HCOO]-	238.108481	161.8
[M+CH3COO]-	252.124131	177.4
[M+Na-2H]-	214.084946	145.2
[M]+	193.10973142	138.8
[M]-	193.11082858	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe