CID 10421292

Schembl271812

Structural Information

Molecular Formula
C11H16O5
SMILES
CC(=O)CC(=O)OCCCCOC(=O)C=C
InChI
InChI=1S/C11H16O5/c1-3-10(13)15-6-4-5-7-16-11(14)8-9(2)12/h3H,1,4-8H2,2H3
InChIKey
PICTWXAWDCLLKO-UHFFFAOYSA-N
Compound name
4-prop-2-enoyloxybutyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

566
Patents

228.09978 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.107056 150.5
[M+Na]+ 251.088998 156.2
[M-H]- 227.092504 150.3
[M+NH4]+ 246.133603 168.4
[M+K]+ 267.062938 156.1
[M+H-H2O]+ 211.097040 145.0
[M+HCOO]- 273.097981 171.8
[M+CH3COO]- 287.113631 189.8
[M+Na-2H]- 249.074446 151.6
[M]+ 228.09923142 156.2
[M]- 228.10032858 156.2
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

patents stripe