CID 16205622

Propanoic acid, 2-methyl-, 1-methyl-2-oxopropyl ester

Structural Information

Molecular Formula
C8H14O3
SMILES
CC(C)C(=O)OC(C)C(=O)C
InChI
InChI=1S/C8H14O3/c1-5(2)8(10)11-7(4)6(3)9/h5,7H,1-4H3
InChIKey
GHZUTKPCCBPMOD-UHFFFAOYSA-N
Compound name
3-oxobutan-2-yl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

158.0943 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 134.0
[M+Na]+ 181.08352 140.3
[M-H]- 157.08702 134.4
[M+NH4]+ 176.12812 154.9
[M+K]+ 197.05746 141.6
[M+H-H2O]+ 141.09156 129.5
[M+HCOO]- 203.09250 154.4
[M+CH3COO]- 217.10815 180.2
[M+Na-2H]- 179.06897 135.2
[M]+ 158.09375 136.4
[M]- 158.09485 136.4
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