CID 83670014

1779927-22-8

Structural Information

Molecular Formula

C₁₂H₂₀N₂O₂S

SMILES

CC(C)(C)OC(=O)N1CCCCC1CN=C=S

InChI

InChI=1S/C12H20N2O2S/c1-12(2,3)16-11(15)14-7-5-4-6-10(14)8-13-9-17/h10H,4-8H2,1-3H3

InChIKey

DZIDGAWQBAQTGT-UHFFFAOYSA-N

Compound name

tert-butyl 2-(isothiocyanatomethyl)piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.12454 Da
Monoisotopic Mass: 3.4
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]+	257.131816	160.7
[M+Na]+	279.113758	165.5
[M-H]-	255.117264	163.4
[M+NH4]+	274.158363	177.4
[M+K]+	295.087698	163.4
[M+H-H2O]+	239.121800	153.9
[M+HCOO]-	301.122741	174.4
[M+CH3COO]-	315.138391	196.4
[M+Na-2H]-	277.099206	161.3
[M]+	256.12399142	161.0
[M]-	256.12508858	161.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.