CID 69465

2,5-dimethyl-3-furoic acid

Structural Information

Molecular Formula
C7H8O3
SMILES
CC1=CC(=C(O1)C)C(=O)O
InChI
InChI=1S/C7H8O3/c1-4-3-6(7(8)9)5(2)10-4/h3H,1-2H3,(H,8,9)
InChIKey
CNTHHNPBADVTRY-UHFFFAOYSA-N
Compound name
2,5-dimethylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

806
Patents

140.04735 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.05463 124.6
[M+Na]+ 163.03657 134.2
[M-H]- 139.04007 128.5
[M+NH4]+ 158.08117 146.5
[M+K]+ 179.01051 134.4
[M+H-H2O]+ 123.04461 120.4
[M+HCOO]- 185.04555 148.0
[M+CH3COO]- 199.06120 171.0
[M+Na-2H]- 161.02202 129.6
[M]+ 140.04680 126.9
[M]- 140.04790 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