CID 643446

102069-83-0

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

COC1=CC=CC=C1C(=O)N2CCC[C@H]2CO

InChI

InChI=1S/C13H17NO3/c1-17-12-7-3-2-6-11(12)13(16)14-8-4-5-10(14)9-15/h2-3,6-7,10,15H,4-5,8-9H2,1H3/t10-/m0/s1

InChIKey

ZPRSXRGRMZPZQY-JTQLQIEISA-N

Compound name

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methoxyphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 235.12085 Da
Monoisotopic Mass: 1.2
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	153.4
[M+Na]+	258.110068	159.6
[M-H]-	234.113574	157.2
[M+NH4]+	253.154673	170.8
[M+K]+	274.084008	157.1
[M+H-H2O]+	218.118110	146.2
[M+HCOO]-	280.119051	173.0
[M+CH3COO]-	294.134701	187.4
[M+Na-2H]-	256.095516	154.4
[M]+	235.12030142	152.3
[M]-	235.12139858	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe