CID 150996

2-methylacetoacetic acid

Structural Information

Molecular Formula
C5H8O3
SMILES
CC(C(=O)C)C(=O)O
InChI
InChI=1S/C5H8O3/c1-3(4(2)6)5(7)8/h3H,1-2H3,(H,7,8)
InChIKey
GCXJINGJZAOJHR-UHFFFAOYSA-N
Compound name
2-methyl-3-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

32
References

3065
Patents

116.04734 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.05462 121.0
[M+Na]+ 139.03656 128.2
[M-H]- 115.04006 120.4
[M+NH4]+ 134.08116 142.8
[M+K]+ 155.01050 128.9
[M+H-H2O]+ 99.044600 117.1
[M+HCOO]- 161.04554 141.8
[M+CH3COO]- 175.06119 168.2
[M+Na-2H]- 137.02201 124.5
[M]+ 116.04679 121.0
[M]- 116.04789 121.0
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