CID 260003

67950-95-2

Structural Information

Molecular Formula

C₉H₁₄O₄

SMILES

C1CCC(CC1)(CC(=O)O)C(=O)O

InChI

InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13)

InChIKey

SDAXMMUAZRUWNL-UHFFFAOYSA-N

Compound name

1-(carboxymethyl)cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 21
Patents: 186.0892 Da
Monoisotopic Mass: 1.2
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]+	187.096476	140.9
[M+Na]+	209.078418	145.2
[M-H]-	185.081924	140.9
[M+NH4]+	204.123023	160.5
[M+K]+	225.052358	144.2
[M+H-H2O]+	169.086460	136.5
[M+HCOO]-	231.087401	157.3
[M+CH3COO]-	245.103051	175.0
[M+Na-2H]-	207.063866	143.9
[M]+	186.08865142	136.2
[M]-	186.08974858	136.2

Literature stripe

literature stripe

Patent stripe

patents stripe