CID 20748

Methyl cyclohexanecarboxylate

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

COC(=O)C1CCCCC1

InChI

InChI=1S/C8H14O2/c1-10-8(9)7-5-3-2-4-6-7/h7H,2-6H2,1H3

InChIKey

ZQWPRMPSCMSAJU-UHFFFAOYSA-N

Compound name

methyl cyclohexanecarboxylate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 0
References: 6957
Patents: 142.09938 Da
Monoisotopic Mass: 2.2
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]+	143.10666	130.6
[M+Na]+	165.08860	135.3
[M-H]-	141.09210	133.4
[M+NH4]+	160.13320	151.8
[M+K]+	181.06254	135.3
[M+H-H2O]+	125.09664	125.2
[M+HCOO]-	187.09758	150.8
[M+CH3COO]-	201.11323	172.7
[M+Na-2H]-	163.07405	135.1
[M]+	142.09883	127.3
[M]-	142.09993	127.3

Literature stripe

literature stripe

Patent stripe

patents stripe