CID 317553

25090-39-5

Structural Information

Molecular Formula

C₉H₁₄O₄

SMILES

COC(=O)C1CCCC(C1)C(=O)O

InChI

InChI=1S/C9H14O4/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h6-7H,2-5H2,1H3,(H,10,11)

InChIKey

PODOUIALODEQFA-UHFFFAOYSA-N

Compound name

3-methoxycarbonylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 209
Patents: 186.0892 Da
Monoisotopic Mass: 1.0
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	139.3
[M+Na]+	209.078418	144.1
[M-H]-	185.081924	140.9
[M+NH4]+	204.123023	158.0
[M+K]+	225.052358	143.8
[M+H-H2O]+	169.086460	134.0
[M+HCOO]-	231.087401	157.3
[M+CH3COO]-	245.103051	178.5
[M+Na-2H]-	207.063866	141.0
[M]+	186.08865142	136.5
[M]-	186.08974858	136.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe