CID 11579361

253129-03-2

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

C1[C@@H]([C@H](CN1CC2=CC=CC=C2)O)CO

InChI

InChI=1S/C12H17NO2/c14-9-11-7-13(8-12(11)15)6-10-4-2-1-3-5-10/h1-5,11-12,14-15H,6-9H2/t11-,12+/m1/s1

InChIKey

XQYUBSUGHRDQSN-NEPJUHHUSA-N

Compound name

(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 41
Patents: 207.12593 Da
Monoisotopic Mass: 1.0
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]+	208.13321	147.0
[M+Na]+	230.11515	153.2
[M-H]-	206.11865	149.4
[M+NH4]+	225.15975	165.0
[M+K]+	246.08909	149.5
[M+H-H2O]+	190.12319	140.2
[M+HCOO]-	252.12413	166.0
[M+CH3COO]-	266.13978	180.4
[M+Na-2H]-	228.10060	149.2
[M]+	207.12538	143.7
[M]-	207.12648	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe