CID 12273925

4-methylfuran-2-carboxylic acid

Structural Information

Molecular Formula
C6H6O3
SMILES
CC1=COC(=C1)C(=O)O
InChI
InChI=1S/C6H6O3/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H,7,8)
InChIKey
UOJBPVNHCNJBSQ-UHFFFAOYSA-N
Compound name
4-methylfuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

133
Patents

126.03169 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.03897 121.8
[M+Na]+ 149.02091 132.8
[M+NH4]+ 144.06551 129.6
[M+K]+ 164.99485 130.9
[M-H]- 125.02441 123.2
[M+Na-2H]- 147.00636 126.3
[M]+ 126.03114 123.5
[M]- 126.03224 123.5
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

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