CID 118107

1623 se

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

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

InChI

InChI=1S/C13H22O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h6,9-11H,4-5,7-8H2,1-3H3,(H,14,15)

InChIKey

RYDOMJHOQPXWJQ-UHFFFAOYSA-N

Compound name

2-[4-(2-methylpropyl)cyclohexen-1-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 210.16199 Da
Monoisotopic Mass: 3.6
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]+	211.16927	151.3
[M+Na]+	233.15121	155.0
[M-H]-	209.15471	152.6
[M+NH4]+	228.19581	169.3
[M+K]+	249.12515	153.6
[M+H-H2O]+	193.15925	145.7
[M+HCOO]-	255.16019	167.8
[M+CH3COO]-	269.17584	188.4
[M+Na-2H]-	231.13666	150.5
[M]+	210.16144	148.6
[M]-	210.16254	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe