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

0
Patents

174.05283 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.