CID 139595583

Ns00000953

Structural Information

Molecular Formula

C₁₄H₁₈O₄

SMILES

COC1=CC=CC(=C1)[C@]2(CCCC[C@@H]2C(=O)O)O

InChI

InChI=1S/C14H18O4/c1-18-11-6-4-5-10(9-11)14(17)8-3-2-7-12(14)13(15)16/h4-6,9,12,17H,2-3,7-8H2,1H3,(H,15,16)/t12-,14+/m1/s1

InChIKey

JKGOIBVCCSOWOW-OCCSQVGLSA-N

Compound name

cis-(1S,2R)-2-hydroxy-2-(3-methoxyphenyl)cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.12051 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]+	251.127786	156.5
[M+Na]+	273.109728	161.8
[M-H]-	249.113234	160.2
[M+NH4]+	268.154333	174.0
[M+K]+	289.083668	159.4
[M+H-H2O]+	233.117770	150.5
[M+HCOO]-	295.118711	173.6
[M+CH3COO]-	309.134361	188.2
[M+Na-2H]-	271.095176	159.4
[M]+	250.11996142	153.3
[M]-	250.12105858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.