CID 89476338

Methyl 2-acetyl-3,3-dimethylbutanoate

Structural Information

Molecular Formula
C9H16O3
SMILES
CC(=O)C(C(=O)OC)C(C)(C)C
InChI
InChI=1S/C9H16O3/c1-6(10)7(8(11)12-5)9(2,3)4/h7H,1-5H3
InChIKey
ZQZMCUQDKLZCBS-UHFFFAOYSA-N
Compound name
methyl 2-acetyl-3,3-dimethylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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 137.2
[M+Na]+ 195.099158 143.8
[M-H]- 171.102664 137.8
[M+NH4]+ 190.143763 157.9
[M+K]+ 211.073098 144.9
[M+H-H2O]+ 155.107200 133.3
[M+HCOO]- 217.108141 156.8
[M+CH3COO]- 231.123791 181.9
[M+Na-2H]- 193.084606 140.1
[M]+ 172.10939142 140.2
[M]- 172.11048858 140.2
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