CID 15422129

4-(hydroxymethyl)-5-methylfuran-2-carboxylic acid

Structural Information

Molecular Formula
C7H8O4
SMILES
CC1=C(C=C(O1)C(=O)O)CO
InChI
InChI=1S/C7H8O4/c1-4-5(3-8)2-6(11-4)7(9)10/h2,8H,3H2,1H3,(H,9,10)
InChIKey
KCRPFOPFFMDNKH-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)-5-methylfuran-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

156.04225 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.049526 128.4
[M+Na]+ 179.031468 137.4
[M-H]- 155.034974 130.8
[M+NH4]+ 174.076073 148.8
[M+K]+ 195.005408 137.2
[M+H-H2O]+ 139.039510 124.1
[M+HCOO]- 201.040451 150.4
[M+CH3COO]- 215.056101 170.6
[M+Na-2H]- 177.016916 132.9
[M]+ 156.04170142 130.3
[M]- 156.04279858 130.3
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