CID 13236237

1378844-04-2

Structural Information

Molecular Formula

C₈H₁₄O₃

SMILES

CC1(CCC(CC1)O)C(=O)O

InChI

InChI=1S/C8H14O3/c1-8(7(10)11)4-2-6(9)3-5-8/h6,9H,2-5H2,1H3,(H,10,11)

InChIKey

NRJADRDKYOBCKH-UHFFFAOYSA-N

Compound name

4-hydroxy-1-methylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 158.0943 Da
Monoisotopic Mass: 0.7
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]+	159.10158	133.9
[M+Na]+	181.08352	139.6
[M-H]-	157.08702	134.5
[M+NH4]+	176.12812	155.2
[M+K]+	197.05746	138.5
[M+H-H2O]+	141.09156	130.0
[M+HCOO]-	203.09250	151.2
[M+CH3COO]-	217.10815	171.0
[M+Na-2H]-	179.06897	137.9
[M]+	158.09375	129.1
[M]-	158.09485	129.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe