CID 68990

Sodium isomalate

Structural Information

Molecular Formula
C4H6O5
SMILES
CC(=O)C(C(=O)O)(O)O
InChI
InChI=1S/C4H6O5/c1-2(5)4(8,9)3(6)7/h8-9H,1H3,(H,6,7)
InChIKey
HVDFUVLFCQSGAK-UHFFFAOYSA-N
Compound name
2,2-dihydroxy-3-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

134.02153 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 135.02881 122.6
[M+Na]+ 157.01075 129.8
[M-H]- 133.01425 119.3
[M+NH4]+ 152.05535 142.1
[M+K]+ 172.98469 129.8
[M+H-H2O]+ 117.01879 119.3
[M+HCOO]- 179.01973 140.6
[M+CH3COO]- 193.03538 163.7
[M+Na-2H]- 154.99620 127.6
[M]+ 134.02098 121.5
[M]- 134.02208 121.5
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

No patent data available for this compound.