CID 85540267

5-formyl-2-methylfuran-3-carboxylic acid

Structural Information

Molecular Formula
C7H6O4
SMILES
CC1=C(C=C(O1)C=O)C(=O)O
InChI
InChI=1S/C7H6O4/c1-4-6(7(9)10)2-5(3-8)11-4/h2-3H,1H3,(H,9,10)
InChIKey
FSEZQVUZNUMBDP-UHFFFAOYSA-N
Compound name
5-formyl-2-methylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

154.02661 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.033886 126.0
[M+Na]+ 177.015828 135.8
[M-H]- 153.019334 129.9
[M+NH4]+ 172.060433 147.2
[M+K]+ 192.989768 135.9
[M+H-H2O]+ 137.023870 121.7
[M+HCOO]- 199.024811 149.8
[M+CH3COO]- 213.040461 172.3
[M+Na-2H]- 175.001276 131.2
[M]+ 154.02606142 129.2
[M]- 154.02715858 129.2
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