CID 145869412

Tert-butyl 4-(isocyanatomethyl)piperidine-1-carboxylate

Structural Information

Molecular Formula

C₁₂H₂₀N₂O₃

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)CN=C=O

InChI

InChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-6-4-10(5-7-14)8-13-9-15/h10H,4-8H2,1-3H3

InChIKey

PKCVQZTVLRIUMP-UHFFFAOYSA-N

Compound name

tert-butyl 4-(isocyanatomethyl)piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 240.1474 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]+	241.154676	156.1
[M+Na]+	263.136618	160.9
[M-H]-	239.140124	158.9
[M+NH4]+	258.181223	172.9
[M+K]+	279.110558	160.4
[M+H-H2O]+	223.144660	149.3
[M+HCOO]-	285.145601	175.4
[M+CH3COO]-	299.161251	194.7
[M+Na-2H]-	261.122066	159.7
[M]+	240.14685142	155.8
[M]-	240.14794858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.