CID 21105505

1400591-99-2

Structural Information

Molecular Formula

C₁₃H₁₆O₃

SMILES

C1CC(CCC1C(=O)O)OC2=CC=CC=C2

InChI

InChI=1S/C13H16O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-5,10,12H,6-9H2,(H,14,15)

InChIKey

MVBTXSNFQZKGKV-UHFFFAOYSA-N

Compound name

4-phenoxycyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 220.10994 Da
Monoisotopic Mass: 2.7
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]+	221.117216	148.6
[M+Na]+	243.099158	152.9
[M-H]-	219.102664	153.1
[M+NH4]+	238.143763	165.6
[M+K]+	259.073098	150.6
[M+H-H2O]+	203.107200	141.7
[M+HCOO]-	265.108141	167.4
[M+CH3COO]-	279.123791	184.8
[M+Na-2H]-	241.084606	151.9
[M]+	220.10939142	144.6
[M]-	220.11048858	144.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe