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]+ 169.049526 131.0
[M+Na]+ 191.031468 140.1
[M-H]- 167.034974 134.9
[M+NH4]+ 186.076073 151.6
[M+K]+ 207.005408 140.4
[M+H-H2O]+ 151.039510 126.7
[M+HCOO]- 213.040451 153.5
[M+CH3COO]- 227.056101 176.2
[M+Na-2H]- 189.016916 134.4
[M]+ 168.04170142 133.9
[M]- 168.04279858 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.