CID 208925

Arundic acid

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CCCCCC[C@@H](CCC)C(=O)O

InChI

InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)/t10-/m1/s1

InChIKey

YCYMCMYLORLIJX-SNVBAGLBSA-N

Compound name

(2R)-2-propyloctanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 64
References: 1452
Patents: 186.16199 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]+	187.16927	148.0
[M+Na]+	209.15121	152.6
[M-H]-	185.15471	146.2
[M+NH4]+	204.19581	167.2
[M+K]+	225.12515	151.4
[M+H-H2O]+	169.15925	143.0
[M+HCOO]-	231.16019	167.4
[M+CH3COO]-	245.17584	184.3
[M+Na-2H]-	207.13666	149.4
[M]+	186.16144	150.2
[M]-	186.16254	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe