CID 54689135

3-acetyl-5-methyltetronic acid

Structural Information

Molecular Formula
C7H8O4
SMILES
CC1C(=C(C(=O)O1)C(=O)C)O
InChI
InChI=1S/C7H8O4/c1-3(8)5-6(9)4(2)11-7(5)10/h4,9H,1-2H3
InChIKey
HJJHWNABQYBIGG-UHFFFAOYSA-N
Compound name
4-acetyl-3-hydroxy-2-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

156.04225 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04953 126.9
[M+Na]+ 179.03147 136.6
[M-H]- 155.03497 130.8
[M+NH4]+ 174.07607 148.2
[M+K]+ 195.00541 136.8
[M+H-H2O]+ 139.03951 123.0
[M+HCOO]- 201.04045 149.2
[M+CH3COO]- 215.05610 173.9
[M+Na-2H]- 177.01692 130.5
[M]+ 156.04170 129.0
[M]- 156.04280 129.0
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