CID 83830027

4-(oxolan-3-yl)benzoic acid

Structural Information

Molecular Formula

C₁₁H₁₂O₃

SMILES

C1COCC1C2=CC=C(C=C2)C(=O)O

InChI

InChI=1S/C11H12O3/c12-11(13)9-3-1-8(2-4-9)10-5-6-14-7-10/h1-4,10H,5-7H2,(H,12,13)

InChIKey

VYZCMKNCOWQPAD-UHFFFAOYSA-N

Compound name

4-(oxolan-3-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 192.07864 Da
Monoisotopic Mass: 1.5
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]+	193.08592	140.9
[M+Na]+	215.06786	152.1
[M+NH4]+	210.11246	149.1
[M+K]+	231.04180	148.9
[M-H]-	191.07136	144.7
[M+Na-2H]-	213.05331	146.6
[M]+	192.07809	143.4
[M]-	192.07919	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe