CID 84012765

1260804-88-3

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

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

InChI

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

InChIKey

MEVWDLVEGBHHKK-UHFFFAOYSA-N

Compound name

4-(4-hydroxyoxan-4-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 222.0892 Da
Monoisotopic Mass: 0.8
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	148.1
[M+Na]+	245.07842	153.4
[M-H]-	221.08192	152.4
[M+NH4]+	240.12302	165.1
[M+K]+	261.05236	152.3
[M+H-H2O]+	205.08646	142.1
[M+HCOO]-	267.08740	165.0
[M+CH3COO]-	281.10305	181.1
[M+Na-2H]-	243.06387	153.5
[M]+	222.08865	144.4
[M]-	222.08975	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe