CID 44828633

2103401-56-3

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

CC1=CC(=CC=C1)[C@H]2CNC[C@@H]2C(=O)O

InChI

InChI=1S/C12H15NO2/c1-8-3-2-4-9(5-8)10-6-13-7-11(10)12(14)15/h2-5,10-11,13H,6-7H2,1H3,(H,14,15)/t10-,11+/m1/s1

InChIKey

UDNDGSKOCKZZPN-MNOVXSKESA-N

Compound name

(3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 205.11028 Da
Monoisotopic Mass: -1.1
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]+	206.117556	146.3
[M+Na]+	228.099498	152.5
[M-H]-	204.103004	148.9
[M+NH4]+	223.144103	164.2
[M+K]+	244.073438	148.8
[M+H-H2O]+	188.107540	139.7
[M+HCOO]-	250.108481	164.5
[M+CH3COO]-	264.124131	180.5
[M+Na-2H]-	226.084946	147.4
[M]+	205.10973142	141.7
[M]-	205.11082858	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe