CID 146239

Ad 2239

Structural Information

Molecular Formula

C₁₇H₂₅NO₂

SMILES

CC1=C(C=CC(=C1C)OC)C(=O)C(C)CN2CCCC2

InChI

InChI=1S/C17H25NO2/c1-12(11-18-9-5-6-10-18)17(19)15-7-8-16(20-4)14(3)13(15)2/h7-8,12H,5-6,9-11H2,1-4H3

InChIKey

FPQVKYMMPFDMBO-UHFFFAOYSA-N

Compound name

1-(4-methoxy-2,3-dimethylphenyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 275.18854 Da
Monoisotopic Mass: 3.3
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]+	276.195816	167.4
[M+Na]+	298.177758	173.0
[M-H]-	274.181264	172.4
[M+NH4]+	293.222363	184.2
[M+K]+	314.151698	170.4
[M+H-H2O]+	258.185800	159.9
[M+HCOO]-	320.186741	186.0
[M+CH3COO]-	334.202391	202.6
[M+Na-2H]-	296.163206	164.9
[M]+	275.18799142	168.1
[M]-	275.18908858	168.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe