CID 61790869

4-(isothiocyanatomethyl)-1-methylpiperidine

Structural Information

Molecular Formula

C₈H₁₄N₂S

SMILES

CN1CCC(CC1)CN=C=S

InChI

InChI=1S/C8H14N2S/c1-10-4-2-8(3-5-10)6-9-7-11/h8H,2-6H2,1H3

InChIKey

PQYUSMJAYCUFFR-UHFFFAOYSA-N

Compound name

4-(isothiocyanatomethyl)-1-methylpiperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.08777 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]+	171.095046	136.1
[M+Na]+	193.076988	142.2
[M-H]-	169.080494	139.1
[M+NH4]+	188.121593	156.2
[M+K]+	209.050928	139.9
[M+H-H2O]+	153.085030	129.5
[M+HCOO]-	215.085971	152.9
[M+CH3COO]-	229.101621	182.0
[M+Na-2H]-	191.062436	138.6
[M]+	170.08722142	134.1
[M]-	170.08831858	134.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.