CID 83225788

1-methoxy-3,5-dimethylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CC1CC(CC(C1)(C(=O)O)OC)C

InChI

InChI=1S/C10H18O3/c1-7-4-8(2)6-10(5-7,13-3)9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)

InChIKey

FWGPCZVRPOMYDY-UHFFFAOYSA-N

Compound name

1-methoxy-3,5-dimethylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 186.1256 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]+	187.132876	140.6
[M+Na]+	209.114818	146.8
[M-H]-	185.118324	142.7
[M+NH4]+	204.159423	161.9
[M+K]+	225.088758	146.2
[M+H-H2O]+	169.122860	136.5
[M+HCOO]-	231.123801	158.8
[M+CH3COO]-	245.139451	180.8
[M+Na-2H]-	207.100266	143.6
[M]+	186.12505142	138.8
[M]-	186.12614858	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.