CID 91619863

5-acetyl-2-methylfuran-3-carboxylic acid

Structural Information

Molecular Formula
C8H8O4
SMILES
CC1=C(C=C(O1)C(=O)C)C(=O)O
InChI
InChI=1S/C8H8O4/c1-4(9)7-3-6(8(10)11)5(2)12-7/h3H,1-2H3,(H,10,11)
InChIKey
LIKOFZUZYLUNET-UHFFFAOYSA-N
Compound name
5-acetyl-2-methylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.04225 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04953 131.0
[M+Na]+ 191.03147 140.1
[M-H]- 167.03497 134.9
[M+NH4]+ 186.07607 151.6
[M+K]+ 207.00541 140.4
[M+H-H2O]+ 151.03951 126.7
[M+HCOO]- 213.04045 153.5
[M+CH3COO]- 227.05610 176.2
[M+Na-2H]- 189.01692 134.4
[M]+ 168.04170 133.9
[M]- 168.04280 133.9
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.