CID 21674240

Y-lactone 2

Structural Information

Molecular Formula

C₇H₁₀O₅

SMILES

COC(=O)CC1(CC(=O)OC1)O

InChI

InChI=1S/C7H10O5/c1-11-5(8)2-7(10)3-6(9)12-4-7/h10H,2-4H2,1H3

InChIKey

HIYYVYGWCYYZJA-UHFFFAOYSA-N

Compound name

methyl 2-(3-hydroxy-5-oxooxolan-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 174.05283 Da
Monoisotopic Mass: -0.6
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]+	175.06011	132.0
[M+Na]+	197.04205	139.6
[M-H]-	173.04555	135.0
[M+NH4]+	192.08665	153.9
[M+K]+	213.01599	140.8
[M+H-H2O]+	157.05009	128.4
[M+HCOO]-	219.05103	153.0
[M+CH3COO]-	233.06668	172.9
[M+Na-2H]-	195.02750	137.4
[M]+	174.05228	133.6
[M]-	174.05338	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe