CID 21067

Isonipecotic acid, 1-methyl-4-phenyl-, ethyl ester, 1-oxide, hydrochloride

Structural Information

Molecular Formula

C₁₅H₂₁NO₃

SMILES

CCOC(=O)C1(CC[N+](CC1)(C)[O-])C2=CC=CC=C2

InChI

InChI=1S/C15H21NO3/c1-3-19-14(17)15(13-7-5-4-6-8-13)9-11-16(2,18)12-10-15/h4-8H,3,9-12H2,1-2H3

InChIKey

YYHWYXQYNPKPQL-UHFFFAOYSA-N

Compound name

ethyl 1-methyl-1-oxido-4-phenylpiperidin-1-ium-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 263.15213 Da
Monoisotopic Mass: 1.9
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]+	264.159406	161.0
[M+Na]+	286.141348	165.9
[M-H]-	262.144854	164.3
[M+NH4]+	281.185953	178.9
[M+K]+	302.115288	158.9
[M+H-H2O]+	246.149390	158.7
[M+HCOO]-	308.150331	178.1
[M+CH3COO]-	322.165981	184.5
[M+Na-2H]-	284.126796	167.3
[M]+	263.15158142	156.4
[M]-	263.15267858	156.4

Literature stripe

literature stripe

Patent stripe

patents stripe