CID 18524017

889940-10-7

Structural Information

Molecular Formula

C₁₃H₁₆O₃

SMILES

CC1=CC(=CC=C1)C2(CCOCC2)C(=O)O

InChI

InChI=1S/C13H16O3/c1-10-3-2-4-11(9-10)13(12(14)15)5-7-16-8-6-13/h2-4,9H,5-8H2,1H3,(H,14,15)

InChIKey

UIMHVEDXEBDFFT-UHFFFAOYSA-N

Compound name

4-(3-methylphenyl)oxane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 220.10994 Da
Monoisotopic Mass: 1.9
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	148.9
[M+Na]+	243.09916	154.4
[M-H]-	219.10266	154.5
[M+NH4]+	238.14376	166.8
[M+K]+	259.07310	153.3
[M+H-H2O]+	203.10720	142.7
[M+HCOO]-	265.10814	166.8
[M+CH3COO]-	279.12379	184.3
[M+Na-2H]-	241.08461	154.2
[M]+	220.10939	145.9
[M]-	220.11049	145.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe