CID 3016023

Methyl 3,3-dimethyl-2-oxobutanoate

Structural Information

Molecular Formula
C7H12O3
SMILES
CC(C)(C)C(=O)C(=O)OC
InChI
InChI=1S/C7H12O3/c1-7(2,3)5(8)6(9)10-4/h1-4H3
InChIKey
NRXFOYAHMBPJEP-UHFFFAOYSA-N
Compound name
methyl 3,3-dimethyl-2-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

144.07864 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.085916 128.4
[M+Na]+ 167.067858 136.1
[M-H]- 143.071364 129.3
[M+NH4]+ 162.112463 150.3
[M+K]+ 183.041798 137.2
[M+H-H2O]+ 127.075900 124.7
[M+HCOO]- 189.076841 149.7
[M+CH3COO]- 203.092491 174.9
[M+Na-2H]- 165.053306 133.6
[M]+ 144.07809142 131.3
[M]- 144.07918858 131.3
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