CID 263620

Ethyl 3-acetoxy-2-methylbutyrate

Structural Information

Molecular Formula
C9H16O4
SMILES
CCOC(=O)C(C)C(C)OC(=O)C
InChI
InChI=1S/C9H16O4/c1-5-12-9(11)6(2)7(3)13-8(4)10/h6-7H,5H2,1-4H3
InChIKey
KYWLAHNPWLJLDJ-UHFFFAOYSA-N
Compound name
ethyl 3-acetyloxy-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

40
Patents

188.10486 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.11214 141.8
[M+Na]+ 211.09408 147.7
[M-H]- 187.09758 142.0
[M+NH4]+ 206.13868 161.5
[M+K]+ 227.06802 149.3
[M+H-H2O]+ 171.10212 136.9
[M+HCOO]- 233.10306 162.2
[M+CH3COO]- 247.11871 184.5
[M+Na-2H]- 209.07953 142.5
[M]+ 188.10431 146.0
[M]- 188.10541 146.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe