CID 12382528

50599-45-6

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CC1CCC(CC1)(C)C(=O)O

InChI

InChI=1S/C9H16O2/c1-7-3-5-9(2,6-4-7)8(10)11/h7H,3-6H2,1-2H3,(H,10,11)

InChIKey

FHWQUVWJOVFLDJ-UHFFFAOYSA-N

Compound name

1,4-dimethylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 128
Patents: 156.11504 Da
Monoisotopic Mass: 2.5
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]+	157.122316	134.3
[M+Na]+	179.104258	140.1
[M-H]-	155.107764	136.3
[M+NH4]+	174.148863	156.6
[M+K]+	195.078198	139.2
[M+H-H2O]+	139.112300	130.3
[M+HCOO]-	201.113241	152.7
[M+CH3COO]-	215.128891	174.5
[M+Na-2H]-	177.089706	138.4
[M]+	156.11449142	130.3
[M]-	156.11558858	130.3

Literature stripe

literature stripe

Patent stripe

patents stripe