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]+ 271.081216 154.4
[M+Na]+ 293.063158 162.3
[M-H]- 269.066664 158.9
[M+NH4]+ 288.107763 171.4
[M+K]+ 309.037098 163.3
[M+H-H2O]+ 253.071200 149.1
[M+HCOO]- 315.072141 176.6
[M+CH3COO]- 329.087791 196.0
[M+Na-2H]- 291.048606 155.2
[M]+ 270.07339142 162.4
[M]- 270.07448858 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.