CID 21991363

3,3,5-trimethylcyclohexane-1-carboxylic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CC1CC(CC(C1)(C)C)C(=O)O

InChI

InChI=1S/C10H18O2/c1-7-4-8(9(11)12)6-10(2,3)5-7/h7-8H,4-6H2,1-3H3,(H,11,12)

InChIKey

GEZQGBWIXDEHRJ-UHFFFAOYSA-N

Compound name

3,3,5-trimethylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 170.13068 Da
Monoisotopic Mass: 2.8
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]+	171.13796	138.9
[M+Na]+	193.11990	149.1
[M+NH4]+	188.16450	148.4
[M+K]+	209.09384	142.1
[M-H]-	169.12340	139.9
[M+Na-2H]-	191.10535	143.9
[M]+	170.13013	140.6
[M]-	170.13123	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe