CID 23423116

2-[(2-methylcyclohexyl)oxy]acetic acid

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

CC1CCCCC1OCC(=O)O

InChI

InChI=1S/C9H16O3/c1-7-4-2-3-5-8(7)12-6-9(10)11/h7-8H,2-6H2,1H3,(H,10,11)

InChIKey

BASUHQLZULYDMP-UHFFFAOYSA-N

Compound name

2-(2-methylcyclohexyl)oxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 172.10994 Da
Monoisotopic Mass: 1.9
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]+	173.11722	137.9
[M+Na]+	195.09916	142.6
[M-H]-	171.10266	139.4
[M+NH4]+	190.14376	157.4
[M+K]+	211.07310	141.9
[M+H-H2O]+	155.10720	132.6
[M+HCOO]-	217.10814	156.4
[M+CH3COO]-	231.12379	177.0
[M+Na-2H]-	193.08461	140.7
[M]+	172.10939	135.0
[M]-	172.11049	135.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe