CID 122507

29549-78-8

Structural Information

Molecular Formula
C8H12O4
SMILES
CC(=O)C1(CC(=O)C(O1)(C)O)C
InChI
InChI=1S/C8H12O4/c1-5(9)7(2)4-6(10)8(3,11)12-7/h11H,4H2,1-3H3
InChIKey
TUYBNEBXRHKEKQ-UHFFFAOYSA-N
Compound name
5-acetyl-2-hydroxy-2,5-dimethyloxolan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

172.07356 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 129.8
[M+Na]+ 195.06278 139.0
[M-H]- 171.06628 133.5
[M+NH4]+ 190.10738 154.2
[M+K]+ 211.03672 139.6
[M+H-H2O]+ 155.07082 127.9
[M+HCOO]- 217.07176 150.4
[M+CH3COO]- 231.08741 175.5
[M+Na-2H]- 193.04823 135.7
[M]+ 172.07301 131.3
[M]- 172.07411 131.3
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

patents stripe