CID 12914228

80813-10-1

Structural Information

Molecular Formula

C₁₃H₁₆O₃

SMILES

C1COCCC1(CC(=O)O)C2=CC=CC=C2

InChI

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

InChIKey

UEYWRVYUSMTFLH-UHFFFAOYSA-N

Compound name

2-(4-phenyloxan-4-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 220.10994 Da
Monoisotopic Mass: 1.8
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]+	221.11722	149.6
[M+Na]+	243.09916	154.1
[M-H]-	219.10266	154.8
[M+NH4]+	238.14376	167.2
[M+K]+	259.07310	153.0
[M+H-H2O]+	203.10720	143.1
[M+HCOO]-	265.10814	167.5
[M+CH3COO]-	279.12379	183.2
[M+Na-2H]-	241.08461	155.5
[M]+	220.10939	146.1
[M]-	220.11049	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe