CID 91662907

2-(2-methoxy-2-oxoethyl)furan-3-carboxylic acid

Structural Information

Molecular Formula
C8H8O5
SMILES
COC(=O)CC1=C(C=CO1)C(=O)O
InChI
InChI=1S/C8H8O5/c1-12-7(9)4-6-5(8(10)11)2-3-13-6/h2-3H,4H2,1H3,(H,10,11)
InChIKey
PJSWXHMSYOEMNI-UHFFFAOYSA-N
Compound name
2-(2-methoxy-2-oxoethyl)furan-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

184.03717 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.044446 134.9
[M+Na]+ 207.026388 143.0
[M-H]- 183.029894 138.3
[M+NH4]+ 202.070993 154.4
[M+K]+ 223.000328 143.9
[M+H-H2O]+ 167.034430 130.0
[M+HCOO]- 229.035371 157.6
[M+CH3COO]- 243.051021 176.5
[M+Na-2H]- 205.011836 138.9
[M]+ 184.03662142 138.7
[M]- 184.03771858 138.7
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