CID 25099817

4-(2,2,3-trimethylcyclopentyl)butanoic acid

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC1CCC(C1(C)C)CCCC(=O)O

InChI

InChI=1S/C12H22O2/c1-9-7-8-10(12(9,2)3)5-4-6-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)

InChIKey

LYFXCRCUENNESS-UHFFFAOYSA-N

Compound name

4-(2,2,3-trimethylcyclopentyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 119
Patents: 198.16199 Da
Monoisotopic Mass: 3.7
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]+	199.16927	147.3
[M+Na]+	221.15121	153.7
[M-H]-	197.15471	149.2
[M+NH4]+	216.19581	170.1
[M+K]+	237.12515	151.7
[M+H-H2O]+	181.15925	143.4
[M+HCOO]-	243.16019	166.8
[M+CH3COO]-	257.17584	184.4
[M+Na-2H]-	219.13666	148.0
[M]+	198.16144	146.8
[M]-	198.16254	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe