CID 16206192

3-butoxy-3-oxopropyl butyrate

Structural Information

Molecular Formula
C11H20O4
SMILES
CCCCOC(=O)CCOC(=O)CCC
InChI
InChI=1S/C11H20O4/c1-3-5-8-14-11(13)7-9-15-10(12)6-4-2/h3-9H2,1-2H3
InChIKey
ZNEZWMOQTITMOQ-UHFFFAOYSA-N
Compound name
(3-butoxy-3-oxopropyl) butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.13615 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.143426 151.5
[M+Na]+ 239.125368 156.9
[M-H]- 215.128874 151.1
[M+NH4]+ 234.169973 170.2
[M+K]+ 255.099308 157.0
[M+H-H2O]+ 199.133410 145.9
[M+HCOO]- 261.134351 173.1
[M+CH3COO]- 275.150001 188.7
[M+Na-2H]- 237.110816 153.5
[M]+ 216.13560142 157.7
[M]- 216.13669858 157.7
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

No patent data available for this compound.