CID 6439

866-17-1

Structural Information

Molecular Formula
C4H6O8
SMILES
C(=O)(C(C(C(=O)O)(O)O)(O)O)O
InChI
InChI=1S/C4H6O8/c5-1(6)3(9,10)4(11,12)2(7)8/h9-12H,(H,5,6)(H,7,8)
InChIKey
XHWHHMNORMIBBB-UHFFFAOYSA-N
Compound name
2,2,3,3-tetrahydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2288
Patents

182.00627 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.01355 130.4
[M+Na]+ 204.99549 135.9
[M-H]- 180.99899 122.8
[M+NH4]+ 200.04009 145.3
[M+K]+ 220.96943 135.8
[M+H-H2O]+ 165.00353 127.3
[M+HCOO]- 227.00447 142.7
[M+CH3COO]- 241.02012 164.6
[M+Na-2H]- 202.98094 135.2
[M]+ 182.00572 127.4
[M]- 182.00682 127.4
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