CID 8600

132-82-1

Structural Information

Molecular Formula
C12H14O7
SMILES
CCCC(=O)OC1=C(C(=O)OC1=O)OC(=O)CCC
InChI
InChI=1S/C12H14O7/c1-3-5-7(13)17-9-10(12(16)19-11(9)15)18-8(14)6-4-2/h3-6H2,1-2H3
InChIKey
SMFDSCCTAOVFIJ-UHFFFAOYSA-N
Compound name
(4-butanoyloxy-2,5-dioxofuran-3-yl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.07394 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.08122 154.4
[M+Na]+ 293.06316 162.3
[M-H]- 269.06666 158.9
[M+NH4]+ 288.10776 171.4
[M+K]+ 309.03710 163.3
[M+H-H2O]+ 253.07120 149.1
[M+HCOO]- 315.07214 176.6
[M+CH3COO]- 329.08779 196.0
[M+Na-2H]- 291.04861 155.2
[M]+ 270.07339 162.4
[M]- 270.07449 162.4
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

No patent data available for this compound.