CID 1514395

Tert-butyl n-[1-(hydroxymethyl)cyclohexyl]carbamate

Structural Information

Molecular Formula

C₁₂H₂₃NO₃

SMILES

CC(C)(C)OC(=O)NC1(CCCCC1)CO

InChI

InChI=1S/C12H23NO3/c1-11(2,3)16-10(15)13-12(9-14)7-5-4-6-8-12/h14H,4-9H2,1-3H3,(H,13,15)

InChIKey

GVQRDYUYIXDJSG-UHFFFAOYSA-N

Compound name

tert-butyl N-[1-(hydroxymethyl)cyclohexyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 229.1678 Da
Monoisotopic Mass: 1.9
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]+	230.17508	155.3
[M+Na]+	252.15702	158.6
[M-H]-	228.16052	156.5
[M+NH4]+	247.20162	174.2
[M+K]+	268.13096	157.9
[M+H-H2O]+	212.16506	150.6
[M+HCOO]-	274.16600	172.4
[M+CH3COO]-	288.18165	187.8
[M+Na-2H]-	250.14247	159.7
[M]+	229.16725	152.1
[M]-	229.16835	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe