CID 114345

Mc 2550

Structural Information

Molecular Formula
C11H20O5
SMILES
CCC(CC)(CO)COC(=O)CCC(=O)O
InChI
InChI=1S/C11H20O5/c1-3-11(4-2,7-12)8-16-10(15)6-5-9(13)14/h12H,3-8H2,1-2H3,(H,13,14)
InChIKey
PMCBHFQILCNSAS-UHFFFAOYSA-N
Compound name
4-[2-ethyl-2-(hydroxymethyl)butoxy]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

232.13107 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.138346 154.4
[M+Na]+ 255.120288 159.2
[M-H]- 231.123794 151.4
[M+NH4]+ 250.164893 170.9
[M+K]+ 271.094228 158.5
[M+H-H2O]+ 215.128330 149.7
[M+HCOO]- 277.129271 171.7
[M+CH3COO]- 291.144921 186.6
[M+Na-2H]- 253.105736 156.4
[M]+ 232.13052142 157.8
[M]- 232.13161858 157.8
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.