CID 440890

2-methyl-3-oxosuccinate

Structural Information

Molecular Formula
C5H6O5
SMILES
C[C@@H](C(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C5H6O5/c1-2(4(7)8)3(6)5(9)10/h2H,1H3,(H,7,8)(H,9,10)/t2-/m0/s1
InChIKey
CXJNNMFPXAHDPF-REOHCLBHSA-N
Compound name
(2S)-2-methyl-3-oxobutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

155
Patents

146.02153 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.028806 125.4
[M+Na]+ 169.010748 132.0
[M-H]- 145.014254 123.3
[M+NH4]+ 164.055353 144.9
[M+K]+ 184.984688 132.7
[M+H-H2O]+ 129.018790 121.3
[M+HCOO]- 191.019731 144.3
[M+CH3COO]- 205.035381 170.0
[M+Na-2H]- 166.996196 127.1
[M]+ 146.02098142 125.1
[M]- 146.02207858 125.1
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