CID 156641204

2610633-08-2

Structural Information

Molecular Formula

C₁₂H₂₁NO₃

SMILES

CC1CC(CCC1=O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C12H21NO3/c1-8-7-9(5-6-10(8)14)13-11(15)16-12(2,3)4/h8-9H,5-7H2,1-4H3,(H,13,15)

InChIKey

GAXQNHMLUMVDFL-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-methyl-4-oxocyclohexyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 227.15215 Da
Monoisotopic Mass: 1.7
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	152.5
[M+Na]+	250.141368	157.5
[M-H]-	226.144874	155.6
[M+NH4]+	245.185973	170.8
[M+K]+	266.115308	156.9
[M+H-H2O]+	210.149410	147.2
[M+HCOO]-	272.150351	171.3
[M+CH3COO]-	286.166001	192.3
[M+Na-2H]-	248.126816	154.9
[M]+	227.15160142	150.9
[M]-	227.15269858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe