CID 5314177

Z-d-prolinol

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

C1C[C@@H](N(C1)C(=O)OCC2=CC=CC=C2)CO

InChI

InChI=1S/C13H17NO3/c15-9-12-7-4-8-14(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2/t12-/m1/s1

InChIKey

BJTNHGVCFWDNDP-GFCCVEGCSA-N

Compound name

benzyl (2R)-2-(hydroxymethyl)pyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 235.12085 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]+	236.128126	154.0
[M+Na]+	258.110068	159.3
[M-H]-	234.113574	157.5
[M+NH4]+	253.154673	171.2
[M+K]+	274.084008	156.8
[M+H-H2O]+	218.118110	146.5
[M+HCOO]-	280.119051	173.7
[M+CH3COO]-	294.134701	185.6
[M+Na-2H]-	256.095516	155.7
[M]+	235.12030142	152.4
[M]-	235.12139858	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe