CID 13220191

Refchem:755290

Structural Information

Molecular Formula

C₈H₁₂O₅

SMILES

C1CC(OC1CC(=O)O)CC(=O)O

InChI

InChI=1S/C8H12O5/c9-7(10)3-5-1-2-6(13-5)4-8(11)12/h5-6H,1-4H2,(H,9,10)(H,11,12)

InChIKey

CVYAVSIMBYOCGA-UHFFFAOYSA-N

Compound name

2-[5-(carboxymethyl)oxolan-2-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 188.06847 Da
Monoisotopic Mass: -0.3
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]+	189.07575	139.2
[M+Na]+	211.05769	144.7
[M-H]-	187.06119	140.3
[M+NH4]+	206.10229	157.5
[M+K]+	227.03163	144.9
[M+H-H2O]+	171.06573	134.4
[M+HCOO]-	233.06667	157.3
[M+CH3COO]-	247.08232	175.5
[M+Na-2H]-	209.04314	140.8
[M]+	188.06792	138.3
[M]-	188.06902	138.3

Literature stripe

literature stripe

Patent stripe

patents stripe