CID 202845

13389-97-4

Structural Information

Molecular Formula

C₁₁H₁₀O₄

SMILES

C1C(C(OC1=O)C2=CC=CC=C2)C(=O)O

InChI

InChI=1S/C11H10O4/c12-9-6-8(11(13)14)10(15-9)7-4-2-1-3-5-7/h1-5,8,10H,6H2,(H,13,14)

InChIKey

LRMTVZBRYDTDCU-UHFFFAOYSA-N

Compound name

5-oxo-2-phenyloxolane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 26
Patents: 206.0579 Da
Monoisotopic Mass: 0.9
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]+	207.06518	141.2
[M+Na]+	229.04712	148.6
[M-H]-	205.05062	147.5
[M+NH4]+	224.09172	159.7
[M+K]+	245.02106	147.5
[M+H-H2O]+	189.05516	135.6
[M+HCOO]-	251.05610	162.3
[M+CH3COO]-	265.07175	180.8
[M+Na-2H]-	227.03257	144.5
[M]+	206.05735	140.4
[M]-	206.05845	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe