CID 16205998

94134-41-5

Structural Information

Molecular Formula
C12H14O7
SMILES
CC1=C(C(=O)C=CO1)OC(=O)C(C)OC(=O)C(C)O
InChI
InChI=1S/C12H14O7/c1-6(13)11(15)18-8(3)12(16)19-10-7(2)17-5-4-9(10)14/h4-6,8,13H,1-3H3
InChIKey
FMQDULZFGYZECU-UHFFFAOYSA-N
Compound name
[1-(2-methyl-4-oxopyran-3-yl)oxy-1-oxopropan-2-yl] 2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.07394 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.081216 154.2
[M+Na]+ 293.063158 161.2
[M-H]- 269.066664 157.6
[M+NH4]+ 288.107763 168.4
[M+K]+ 309.037098 163.0
[M+H-H2O]+ 253.071200 147.9
[M+HCOO]- 315.072141 173.5
[M+CH3COO]- 329.087791 195.0
[M+Na-2H]- 291.048606 155.5
[M]+ 270.07339142 160.2
[M]- 270.07448858 160.2
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.