CID 2774924

4,5-dimethylfuran-2-carboxylic acid

Structural Information

Molecular Formula
C7H8O3
SMILES
CC1=C(OC(=C1)C(=O)O)C
InChI
InChI=1S/C7H8O3/c1-4-3-6(7(8)9)10-5(4)2/h3H,1-2H3,(H,8,9)
InChIKey
BNVXYXRSJIWWDX-UHFFFAOYSA-N
Compound name
4,5-dimethylfuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

449
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

literature stripe

Patent stripe

patents stripe