CID 557126

2-carboxycyclohexylacetate

Structural Information

Molecular Formula

C₉H₁₄O₄

SMILES

C1CCC(C(C1)CC(=O)O)C(=O)O

InChI

InChI=1S/C9H14O4/c10-8(11)5-6-3-1-2-4-7(6)9(12)13/h6-7H,1-5H2,(H,10,11)(H,12,13)

InChIKey

GCGCKIUIBPEAQE-UHFFFAOYSA-N

Compound name

2-(carboxymethyl)cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 7
Patents: 186.0892 Da
Monoisotopic Mass: 1.3
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]+	187.09648	140.5
[M+Na]+	209.07842	148.4
[M+NH4]+	204.12302	146.7
[M+K]+	225.05236	145.3
[M-H]-	185.08192	139.3
[M+Na-2H]-	207.06387	142.3
[M]+	186.08865	140.7
[M]-	186.08975	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe