CID 41474

N-nitrosomethylphenidate

Structural Information

Molecular Formula

C₁₄H₁₈N₂O₃

SMILES

COC(=O)C(C1CCCCN1N=O)C2=CC=CC=C2

InChI

InChI=1S/C14H18N2O3/c1-19-14(17)13(11-7-3-2-4-8-11)12-9-5-6-10-16(12)15-18/h2-4,7-8,12-13H,5-6,9-10H2,1H3

InChIKey

QGSDAATWYASQKL-UHFFFAOYSA-N

Compound name

methyl 2-(1-nitrosopiperidin-2-yl)-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 262.13174 Da
Monoisotopic Mass: 2.6
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]+	263.139016	159.4
[M+Na]+	285.120958	163.2
[M-H]-	261.124464	165.0
[M+NH4]+	280.165563	174.2
[M+K]+	301.094898	162.1
[M+H-H2O]+	245.129000	150.4
[M+HCOO]-	307.129941	179.7
[M+CH3COO]-	321.145591	199.9
[M+Na-2H]-	283.106406	162.4
[M]+	262.13119142	157.8
[M]-	262.13228858	157.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.