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

118
Patents

146.02153 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.02881 125.4
[M+Na]+ 169.01075 132.0
[M-H]- 145.01425 123.3
[M+NH4]+ 164.05535 144.9
[M+K]+ 184.98469 132.7
[M+H-H2O]+ 129.01879 121.3
[M+HCOO]- 191.01973 144.3
[M+CH3COO]- 205.03538 170.0
[M+Na-2H]- 166.99620 127.1
[M]+ 146.02098 125.1
[M]- 146.02208 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