CID 19736681

2-(carboxymethyl)-4-methylfuran-3-carboxylic acid

Structural Information

Molecular Formula
C8H8O5
SMILES
CC1=COC(=C1C(=O)O)CC(=O)O
InChI
InChI=1S/C8H8O5/c1-4-3-13-5(2-6(9)10)7(4)8(11)12/h3H,2H2,1H3,(H,9,10)(H,11,12)
InChIKey
WHRXGHXENVTYPE-UHFFFAOYSA-N
Compound name
2-(carboxymethyl)-4-methylfuran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

184.03717 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.044446 134.7
[M+Na]+ 207.026388 143.2
[M-H]- 183.029894 137.1
[M+NH4]+ 202.070993 153.7
[M+K]+ 223.000328 143.1
[M+H-H2O]+ 167.034430 130.2
[M+HCOO]- 229.035371 155.8
[M+CH3COO]- 243.051021 176.0
[M+Na-2H]- 205.011836 137.6
[M]+ 184.03662142 137.1
[M]- 184.03771858 137.1
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