CID 20560153

3,4-dimethylfuran-2-carboxylic acid

Structural Information

Molecular Formula
C7H8O3
SMILES
CC1=COC(=C1C)C(=O)O
InChI
InChI=1S/C7H8O3/c1-4-3-10-6(5(4)2)7(8)9/h3H,1-2H3,(H,8,9)
InChIKey
RGXGGXHUHMONMJ-UHFFFAOYSA-N
Compound name
3,4-dimethylfuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

140.04735 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.054626 124.6
[M+Na]+ 163.036568 134.2
[M-H]- 139.040074 128.5
[M+NH4]+ 158.081173 146.5
[M+K]+ 179.010508 134.4
[M+H-H2O]+ 123.044610 120.4
[M+HCOO]- 185.045551 148.0
[M+CH3COO]- 199.061201 171.0
[M+Na-2H]- 161.022016 129.6
[M]+ 140.04680142 126.9
[M]- 140.04789858 126.9
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