CID 3018454

Ethyl 4-isothiocyanatopiperidine-1-carboxylate

Structural Information

Molecular Formula

C₉H₁₄N₂O₂S

SMILES

CCOC(=O)N1CCC(CC1)N=C=S

InChI

InChI=1S/C9H14N2O2S/c1-2-13-9(12)11-5-3-8(4-6-11)10-7-14/h8H,2-6H2,1H3

InChIKey

LKKAWMNEPUOSKW-UHFFFAOYSA-N

Compound name

ethyl 4-isothiocyanatopiperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 226
Patents: 214.0776 Da
Monoisotopic Mass: 2.4
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]+	215.084876	146.9
[M+Na]+	237.066818	152.5
[M-H]-	213.070324	149.8
[M+NH4]+	232.111423	165.1
[M+K]+	253.040758	150.7
[M+H-H2O]+	197.074860	139.9
[M+HCOO]-	259.075801	163.1
[M+CH3COO]-	273.091451	187.7
[M+Na-2H]-	235.052266	148.0
[M]+	214.07705142	146.7
[M]-	214.07814858	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe