CID 53436911

Methyl 3-acetoxy-2-methylbutyrate

Structural Information

Molecular Formula
C8H14O4
SMILES
CC(C(C)OC(=O)C)C(=O)OC
InChI
InChI=1S/C8H14O4/c1-5(8(10)11-4)6(2)12-7(3)9/h5-6H,1-4H3
InChIKey
UYUNIPJXXCRQBO-UHFFFAOYSA-N
Compound name
methyl 3-acetyloxy-2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

34
Patents

174.0892 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.09648 137.0
[M+Na]+ 197.07842 143.3
[M-H]- 173.08192 137.4
[M+NH4]+ 192.12302 157.3
[M+K]+ 213.05236 145.2
[M+H-H2O]+ 157.08646 132.3
[M+HCOO]- 219.08740 157.7
[M+CH3COO]- 233.10305 181.5
[M+Na-2H]- 195.06387 138.3
[M]+ 174.08865 140.8
[M]- 174.08975 140.8
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