CID 24229519

851048-51-6

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

C1COCCC1OC2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C12H14O4/c13-12(14)9-1-3-10(4-2-9)16-11-5-7-15-8-6-11/h1-4,11H,5-8H2,(H,13,14)

InChIKey

MPNYLYRGNCZFFH-UHFFFAOYSA-N

Compound name

4-(oxan-4-yloxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 151
Patents: 222.0892 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]+	223.09648	147.9
[M+Na]+	245.07842	159.5
[M+NH4]+	240.12302	155.6
[M+K]+	261.05236	154.5
[M-H]-	221.08192	151.9
[M+Na-2H]-	243.06387	153.9
[M]+	222.08865	150.5
[M]-	222.08975	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe