CID 40424027

4-(aminomethyl)cyclohexanone, n-boc protected

Structural Information

Molecular Formula

C₁₂H₂₁NO₃

SMILES

CC(C)(C)OC(=O)NCC1CCC(=O)CC1

InChI

InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-8-9-4-6-10(14)7-5-9/h9H,4-8H2,1-3H3,(H,13,15)

InChIKey

KYOXDOGUXCYNAW-UHFFFAOYSA-N

Compound name

tert-butyl N-[(4-oxocyclohexyl)methyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 314
Patents: 227.15215 Da
Monoisotopic Mass: 1.4
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]+	228.159426	153.3
[M+Na]+	250.141368	157.3
[M-H]-	226.144874	156.0
[M+NH4]+	245.185973	171.2
[M+K]+	266.115308	156.6
[M+H-H2O]+	210.149410	147.6
[M+HCOO]-	272.150351	172.1
[M+CH3COO]-	286.166001	191.1
[M+Na-2H]-	248.126816	156.3
[M]+	227.15160142	151.3
[M]-	227.15269858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe