CID 12439072

15997-62-3

Structural Information

Molecular Formula
C7H6O5
SMILES
CC(=O)OC1=CC(=O)OC(=O)C1
InChI
InChI=1S/C7H6O5/c1-4(8)11-5-2-6(9)12-7(10)3-5/h2H,3H2,1H3
InChIKey
IWUSEHGANVYEQR-UHFFFAOYSA-N
Compound name
(2,6-dioxo-3H-pyran-4-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

170.02153 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.028806 127.4
[M+Na]+ 193.010748 136.1
[M-H]- 169.014254 132.3
[M+NH4]+ 188.055353 146.7
[M+K]+ 208.984688 137.4
[M+H-H2O]+ 153.018790 122.3
[M+HCOO]- 215.019731 149.7
[M+CH3COO]- 229.035381 176.3
[M+Na-2H]- 190.996196 133.6
[M]+ 170.02098142 129.7
[M]- 170.02207858 129.7
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