CID 458125

4-methyl-1,1-cyclohexanediacetic acid

Structural Information

Molecular Formula

C₁₁H₁₈O₄

SMILES

CC1CCC(CC1)(CC(=O)O)CC(=O)O

InChI

InChI=1S/C11H18O4/c1-8-2-4-11(5-3-8,6-9(12)13)7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15)

InChIKey

OUPWULBQQGPQFX-UHFFFAOYSA-N

Compound name

2-[1-(carboxymethyl)-4-methylcyclohexyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 18
Patents: 214.12051 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]+	215.127786	148.6
[M+Na]+	237.109728	153.0
[M-H]-	213.113234	148.7
[M+NH4]+	232.154333	167.5
[M+K]+	253.083668	151.7
[M+H-H2O]+	197.117770	144.3
[M+HCOO]-	259.118711	164.4
[M+CH3COO]-	273.134361	182.3
[M+Na-2H]-	235.095176	150.1
[M]+	214.11996142	145.1
[M]-	214.12105858	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe