CID 3085787

Butanoic acid, 3-oxo-, 2-(2-hydroxy-3-(2-propenyloxy)propoxy)ethyl ester

Structural Information

Molecular Formula
C12H20O6
SMILES
CC(=O)CC(=O)OCCOC[C@H](COCC=C)O
InChI
InChI=1S/C12H20O6/c1-3-4-16-8-11(14)9-17-5-6-18-12(15)7-10(2)13/h3,11,14H,1,4-9H2,2H3/t11-/m0/s1
InChIKey
ZVQZFHJCJUADFI-NSHDSACASA-N
Compound name
2-[(2S)-2-hydroxy-3-prop-2-enoxypropoxy]ethyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.12598 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.13326 159.8
[M+Na]+ 283.11520 164.1
[M-H]- 259.11870 157.7
[M+NH4]+ 278.15980 175.5
[M+K]+ 299.08914 164.0
[M+H-H2O]+ 243.12324 153.9
[M+HCOO]- 305.12418 179.2
[M+CH3COO]- 319.13983 193.9
[M+Na-2H]- 281.10065 159.8
[M]+ 260.12543 166.1
[M]- 260.12653 166.1
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.