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

22
Patents

172.10994 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 138.8
[M+Na]+ 195.09916 144.6
[M-H]- 171.10266 139.0
[M+NH4]+ 190.14376 159.1
[M+K]+ 211.07310 145.7
[M+H-H2O]+ 155.10720 134.1
[M+HCOO]- 217.10814 158.9
[M+CH3COO]- 231.12379 183.2
[M+Na-2H]- 193.08461 139.5
[M]+ 172.10939 141.6
[M]- 172.11049 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