CID 16766583

3648-57-5

Structural Information

Molecular Formula

C₁₂H₁₃ClO₃

SMILES

C1COCCC1(C2=CC=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C12H13ClO3/c13-10-3-1-9(2-4-10)12(11(14)15)5-7-16-8-6-12/h1-4H,5-8H2,(H,14,15)

InChIKey

YZVUFQFNZWNCPZ-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)oxane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 240.05533 Da
Monoisotopic Mass: 2.2
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]+	241.062606	150.1
[M+Na]+	263.044548	156.7
[M-H]-	239.048054	155.7
[M+NH4]+	258.089153	168.0
[M+K]+	279.018488	154.0
[M+H-H2O]+	223.052590	144.8
[M+HCOO]-	285.053531	163.8
[M+CH3COO]-	299.069181	185.1
[M+Na-2H]-	261.029996	155.5
[M]+	240.05478142	148.8
[M]-	240.05587858	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe