CID 118108

Brn 2448219

Structural Information

Molecular Formula

C₁₄H₂₄O₂

SMILES

CCC(C1=CCC(CC1)CC(C)C)C(=O)O

InChI

InChI=1S/C14H24O2/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3/h7,10-11,13H,4-6,8-9H2,1-3H3,(H,15,16)

InChIKey

DJYRKMZXPCJMMA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 224.17763 Da
Monoisotopic Mass: 4.0
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]+	225.18491	156.0
[M+Na]+	247.16685	159.2
[M-H]-	223.17035	157.1
[M+NH4]+	242.21145	173.4
[M+K]+	263.14079	157.5
[M+H-H2O]+	207.17489	150.2
[M+HCOO]-	269.17583	172.1
[M+CH3COO]-	283.19148	191.4
[M+Na-2H]-	245.15230	154.6
[M]+	224.17708	153.6
[M]-	224.17818	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe