CID 538371

Methyl 2-acetyl-4-methylpentanoate

Structural Information

Molecular Formula
C9H16O3
SMILES
CC(C)CC(C(=O)C)C(=O)OC
InChI
InChI=1S/C9H16O3/c1-6(2)5-8(7(3)10)9(11)12-4/h6,8H,5H2,1-4H3
InChIKey
DMKUCMYAMVVGLJ-UHFFFAOYSA-N
Compound name
methyl 2-acetyl-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

172.10994 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.117216 138.8
[M+Na]+ 195.099158 144.6
[M-H]- 171.102664 139.0
[M+NH4]+ 190.143763 159.1
[M+K]+ 211.073098 145.7
[M+H-H2O]+ 155.107200 134.1
[M+HCOO]- 217.108141 158.9
[M+CH3COO]- 231.123791 183.2
[M+Na-2H]- 193.084606 139.5
[M]+ 172.10939142 141.6
[M]- 172.11048858 141.6
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

patents stripe