CID 165942292

Tert-butyl n-[4-oxo-1-(trifluoromethyl)cyclohexyl]carbamate

Structural Information

Molecular Formula

C₁₂H₁₈F₃NO₃

SMILES

CC(C)(C)OC(=O)NC1(CCC(=O)CC1)C(F)(F)F

InChI

InChI=1S/C12H18F3NO3/c1-10(2,3)19-9(18)16-11(12(13,14)15)6-4-8(17)5-7-11/h4-7H2,1-3H3,(H,16,18)

InChIKey

VQXGCEOLDUEEMM-UHFFFAOYSA-N

Compound name

tert-butyl N-[4-oxo-1-(trifluoromethyl)cyclohexyl]carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.12387 Da
Monoisotopic Mass: 2.1
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]+	282.131146	160.0
[M+Na]+	304.113088	165.6
[M-H]-	280.116594	159.1
[M+NH4]+	299.157693	177.6
[M+K]+	320.087028	164.5
[M+H-H2O]+	264.121130	153.3
[M+HCOO]-	326.122071	174.0
[M+CH3COO]-	340.137721	198.6
[M+Na-2H]-	302.098536	163.8
[M]+	281.12332142	154.1
[M]-	281.12441858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.