CID 14227015

Dtxsid30891600

Structural Information

Molecular Formula

C₁₅H₁₈O₃

SMILES

COC1=CC=C(C=C1)C(C2=CCCCC2)C(=O)O

InChI

InChI=1S/C15H18O3/c1-18-13-9-7-12(8-10-13)14(15(16)17)11-5-3-2-4-6-11/h5,7-10,14H,2-4,6H2,1H3,(H,16,17)

InChIKey

QSIOKMFRNDBUFC-UHFFFAOYSA-N

Compound name

2-(cyclohexen-1-yl)-2-(4-methoxyphenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 246.1256 Da
Monoisotopic Mass: 3.1
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]+	247.132876	156.3
[M+Na]+	269.114818	160.5
[M-H]-	245.118324	160.9
[M+NH4]+	264.159423	172.3
[M+K]+	285.088758	158.0
[M+H-H2O]+	229.122860	149.1
[M+HCOO]-	291.123801	174.8
[M+CH3COO]-	305.139451	191.3
[M+Na-2H]-	267.100266	158.3
[M]+	246.12505142	153.8
[M]-	246.12614858	153.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.