CID 114490

13293-59-9

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CC1CCCC(C1)C(=O)O

InChI

InChI=1S/C8H14O2/c1-6-3-2-4-7(5-6)8(9)10/h6-7H,2-5H2,1H3,(H,9,10)

InChIKey

CIFSKZDQGRCLBN-UHFFFAOYSA-N

Compound name

3-methylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 676
Patents: 142.09938 Da
Monoisotopic Mass: 2.1
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]+	143.10666	130.4
[M+Na]+	165.08860	135.6
[M-H]-	141.09210	132.1
[M+NH4]+	160.13320	151.1
[M+K]+	181.06254	134.7
[M+H-H2O]+	125.09664	125.5
[M+HCOO]-	187.09758	149.0
[M+CH3COO]-	201.11323	171.9
[M+Na-2H]-	163.07405	133.7
[M]+	142.09883	125.6
[M]-	142.09993	125.6

Literature stripe

literature stripe

Patent stripe

patents stripe