CID 110897

6544-33-8

Structural Information

Molecular Formula
C8H12O4
SMILES
CCC1C(COC1=O)CC(=O)O
InChI
InChI=1S/C8H12O4/c1-2-6-5(3-7(9)10)4-12-8(6)11/h5-6H,2-4H2,1H3,(H,9,10)
InChIKey
AQARPLAIJXEEPY-UHFFFAOYSA-N
Compound name
2-(4-ethyl-5-oxooxolan-3-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

172.07356 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 134.7
[M+Na]+ 195.062778 142.0
[M-H]- 171.066284 137.6
[M+NH4]+ 190.107383 154.9
[M+K]+ 211.036718 142.1
[M+H-H2O]+ 155.070820 130.2
[M+HCOO]- 217.071761 155.1
[M+CH3COO]- 231.087411 176.1
[M+Na-2H]- 193.048226 137.3
[M]+ 172.07301142 135.3
[M]- 172.07410858 135.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe