CID 16070661

232281-44-6

Structural Information

Molecular Formula
C6H8O8
SMILES
C(C(=O)O)C(CC(=O)OO)(C(=O)O)O
InChI
InChI=1S/C6H8O8/c7-3(8)1-6(12,5(10)11)2-4(9)14-13/h12-13H,1-2H2,(H,7,8)(H,10,11)
InChIKey
LRDUPNFEHGGCHQ-UHFFFAOYSA-N
Compound name
2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

607
Patents

208.02191 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.02919 137.3
[M+Na]+ 231.01113 142.8
[M-H]- 207.01463 132.1
[M+NH4]+ 226.05573 152.6
[M+K]+ 246.98507 143.3
[M+H-H2O]+ 191.01917 133.1
[M+HCOO]- 253.02011 152.9
[M+CH3COO]- 267.03576 173.8
[M+Na-2H]- 228.99658 140.0
[M]+ 208.02136 137.9
[M]- 208.02246 137.9
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