CID 97814

71420-37-6

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CC1CCC(C(C1)OCC(=O)O)C(C)C

InChI

InChI=1S/C12H22O3/c1-8(2)10-5-4-9(3)6-11(10)15-7-12(13)14/h8-11H,4-7H2,1-3H3,(H,13,14)

InChIKey

CILPHQCEVYJUDN-UHFFFAOYSA-N

Compound name

2-(5-methyl-2-propan-2-ylcyclohexyl)oxyacetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2109
Patents: 214.15689 Da
Monoisotopic Mass: 3.2
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]+	215.164166	150.8
[M+Na]+	237.146108	155.0
[M-H]-	213.149614	152.2
[M+NH4]+	232.190713	168.8
[M+K]+	253.120048	154.1
[M+H-H2O]+	197.154150	145.4
[M+HCOO]-	259.155091	167.3
[M+CH3COO]-	273.170741	188.2
[M+Na-2H]-	235.131556	150.2
[M]+	214.15634142	148.8
[M]-	214.15743858	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe