CID 11183025

487-66-1

Structural Information

Molecular Formula
C8H8O5
SMILES
CC1=C(C(=O)OC1=O)CCC(=O)O
InChI
InChI=1S/C8H8O5/c1-4-5(2-3-6(9)10)8(12)13-7(4)11/h2-3H2,1H3,(H,9,10)
InChIKey
FWBJLYXRIRBVQG-UHFFFAOYSA-N
Compound name
3-(4-methyl-2,5-dioxofuran-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

217
Patents

184.03717 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.044446 132.8
[M+Na]+ 207.026388 142.2
[M-H]- 183.029894 136.5
[M+NH4]+ 202.070993 152.8
[M+K]+ 223.000328 142.1
[M+H-H2O]+ 167.034430 128.6
[M+HCOO]- 229.035371 155.2
[M+CH3COO]- 243.051021 178.3
[M+Na-2H]- 205.011836 136.0
[M]+ 184.03662142 136.0
[M]- 184.03771858 136.0
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