CID 23513561

Methyl 1,4-dimethylcyclohexane-1-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC1CCC(CC1)(C)C(=O)OC

InChI

InChI=1S/C10H18O2/c1-8-4-6-10(2,7-5-8)9(11)12-3/h8H,4-7H2,1-3H3

InChIKey

YLQLGTFGVSLQJL-UHFFFAOYSA-N

Compound name

methyl 1,4-dimethylcyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 167
Patents: 170.13068 Da
Monoisotopic Mass: 2.8
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]+	171.137956	138.0
[M+Na]+	193.119898	143.8
[M-H]-	169.123404	141.2
[M+NH4]+	188.164503	160.5
[M+K]+	209.093838	143.6
[M+H-H2O]+	153.127940	133.5
[M+HCOO]-	215.128881	157.6
[M+CH3COO]-	229.144531	179.5
[M+Na-2H]-	191.105346	142.1
[M]+	170.13013142	136.2
[M]-	170.13122858	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe