CID 2760461

2-piperidinoethyl isothiocyanate

Structural Information

Molecular Formula

C₈H₁₄N₂S

SMILES

C1CCN(CC1)CCN=C=S

InChI

InChI=1S/C8H14N2S/c11-8-9-4-7-10-5-2-1-3-6-10/h1-7H2

InChIKey

KMTVCPOROYMLTN-UHFFFAOYSA-N

Compound name

1-(2-isothiocyanatoethyl)piperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 214
Patents: 170.08777 Da
Monoisotopic Mass: 2.5
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]+	171.095046	136.3
[M+Na]+	193.076988	141.5
[M-H]-	169.080494	139.0
[M+NH4]+	188.121593	156.1
[M+K]+	209.050928	139.3
[M+H-H2O]+	153.085030	129.4
[M+HCOO]-	215.085971	153.2
[M+CH3COO]-	229.101621	181.0
[M+Na-2H]-	191.062436	139.5
[M]+	170.08722142	133.9
[M]-	170.08831858	133.9

Literature stripe

literature stripe

Patent stripe

patents stripe