CID 3060309

77945-13-2

Structural Information

Molecular Formula

C₁₀H₁₈O₃

SMILES

CC(CC1(CCCCC1)C(=O)O)O

InChI

InChI=1S/C10H18O3/c1-8(11)7-10(9(12)13)5-3-2-4-6-10/h8,11H,2-7H2,1H3,(H,12,13)

InChIKey

BNQHIQLBGLJSDE-UHFFFAOYSA-N

Compound name

1-(2-hydroxypropyl)cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 186.1256 Da
Monoisotopic Mass: 1.8
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]+	187.132876	144.1
[M+Na]+	209.114818	147.7
[M-H]-	185.118324	144.0
[M+NH4]+	204.159423	163.9
[M+K]+	225.088758	146.6
[M+H-H2O]+	169.122860	139.7
[M+HCOO]-	231.123801	159.7
[M+CH3COO]-	245.139451	176.8
[M+Na-2H]-	207.100266	146.4
[M]+	186.12505142	139.0
[M]-	186.12614858	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe