CID 139596670

Ns00000922

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

COC1=CC=CC(=C1)C2(CCCCC2C=O)O

InChI

InChI=1S/C14H18O3/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9-10,12,16H,2-3,5,8H2,1H3

InChIKey

PSDVPXKQPXSJTP-UHFFFAOYSA-N

Compound name

2-hydroxy-2-(3-methoxyphenyl)cyclohexane-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 234.1256 Da
Monoisotopic Mass: 2.3
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]+	235.132876	152.9
[M+Na]+	257.114818	159.0
[M-H]-	233.118324	157.9
[M+NH4]+	252.159423	171.8
[M+K]+	273.088758	156.2
[M+H-H2O]+	217.122860	146.5
[M+HCOO]-	279.123801	172.3
[M+CH3COO]-	293.139451	187.6
[M+Na-2H]-	255.100266	157.3
[M]+	234.12505142	150.6
[M]-	234.12614858	150.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.