CID 3051405

67465-17-2

Structural Information

Molecular Formula

C₁₂H₁₇NO

SMILES

CC1=CC(=C(C=C1)C)C2(CCNC2)O

InChI

InChI=1S/C12H17NO/c1-9-3-4-10(2)11(7-9)12(14)5-6-13-8-12/h3-4,7,13-14H,5-6,8H2,1-2H3

InChIKey

HUNIIQJAAJCFHI-UHFFFAOYSA-N

Compound name

3-(2,5-dimethylphenyl)pyrrolidin-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 191.13101 Da
Monoisotopic Mass: 1.3
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]+	192.138286	143.4
[M+Na]+	214.120228	150.9
[M-H]-	190.123734	146.4
[M+NH4]+	209.164833	164.3
[M+K]+	230.094168	146.8
[M+H-H2O]+	174.128270	137.6
[M+HCOO]-	236.129211	162.4
[M+CH3COO]-	250.144861	177.9
[M+Na-2H]-	212.105676	146.9
[M]+	191.13046142	139.1
[M]-	191.13155858	139.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe