CID 11816271

Tert-butyl cyclohexanecarboxylate

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CC(C)(C)OC(=O)C1CCCCC1

InChI

InChI=1S/C11H20O2/c1-11(2,3)13-10(12)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3

InChIKey

WFYWVWNFVSGLFT-UHFFFAOYSA-N

Compound name

tert-butyl cyclohexanecarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 413
Patents: 184.14633 Da
Monoisotopic Mass: 3.2
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]+	185.153606	143.6
[M+Na]+	207.135548	147.7
[M-H]-	183.139054	146.3
[M+NH4]+	202.180153	163.5
[M+K]+	223.109488	147.4
[M+H-H2O]+	167.143590	138.5
[M+HCOO]-	229.144531	161.4
[M+CH3COO]-	243.160181	181.5
[M+Na-2H]-	205.120996	147.4
[M]+	184.14578142	141.0
[M]-	184.14687858	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe