CID 54488680

Cis-(2-hydroxymethyl-cyclohexyl)-carbamic acid tert-butyl ester

Structural Information

Molecular Formula

C₁₂H₂₃NO₃

SMILES

CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1CO

InChI

InChI=1S/C12H23NO3/c1-12(2,3)16-11(15)13-10-7-5-4-6-9(10)8-14/h9-10,14H,4-8H2,1-3H3,(H,13,15)/t9-,10-/m0/s1

InChIKey

XUFBETUUQRMWRY-UWVGGRQHSA-N

Compound name

tert-butyl N-[(1S,2R)-2-(hydroxymethyl)cyclohexyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 229.1678 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]+	230.175076	155.3
[M+Na]+	252.157018	158.6
[M-H]-	228.160524	156.5
[M+NH4]+	247.201623	172.5
[M+K]+	268.130958	157.6
[M+H-H2O]+	212.165060	149.8
[M+HCOO]-	274.166001	172.4
[M+CH3COO]-	288.181651	189.4
[M+Na-2H]-	250.142466	157.8
[M]+	229.16725142	152.1
[M]-	229.16834858	152.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe