CID 296

2-methyl-3-oxopropanoic acid

Structural Information

Molecular Formula
C4H6O3
SMILES
CC(C=O)C(=O)O
InChI
InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)
InChIKey
VOKUMXABRRXHAR-UHFFFAOYSA-N
Compound name
2-methyl-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

47
References

4914
Patents

102.03169 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.038966 116.4
[M+Na]+ 125.020908 124.2
[M-H]- 101.024414 115.9
[M+NH4]+ 120.065513 138.8
[M+K]+ 140.994848 124.7
[M+H-H2O]+ 85.028950 112.6
[M+HCOO]- 147.029891 138.5
[M+CH3COO]- 161.045541 164.2
[M+Na-2H]- 123.006356 121.7
[M]+ 102.03114142 116.7
[M]- 102.03223858 116.7
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