CID 3047844

Pifenate

Structural Information

Molecular Formula

C₂₂H₂₇NO₂

SMILES

CCOC(=O)C(CC1CCCCN1)(C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C22H27NO2/c1-2-25-21(24)22(18-11-5-3-6-12-18,19-13-7-4-8-14-19)17-20-15-9-10-16-23-20/h3-8,11-14,20,23H,2,9-10,15-17H2,1H3

InChIKey

KSIVTSFSGVVBJQ-UHFFFAOYSA-N

Compound name

ethyl 2,2-diphenyl-3-piperidin-2-ylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 16
Patents: 337.2042 Da
Monoisotopic Mass: 4.4
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]+	338.211476	183.6
[M+Na]+	360.193418	184.6
[M-H]-	336.196924	188.3
[M+NH4]+	355.238023	193.6
[M+K]+	376.167358	179.3
[M+H-H2O]+	320.201460	173.5
[M+HCOO]-	382.202401	197.3
[M+CH3COO]-	396.218051	206.9
[M+Na-2H]-	358.178866	186.0
[M]+	337.20365142	177.9
[M]-	337.20474858	177.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe