CID 6323223

Ns00069960

Structural Information

Molecular Formula
C6H6O7
SMILES
C(=C(/[C@H](C(=O)O)O)\C(=O)O)\C(=O)O
InChI
InChI=1S/C6H6O7/c7-3(8)1-2(5(10)11)4(9)6(12)13/h1,4,9H,(H,7,8)(H,10,11)(H,12,13)/b2-1-/t4-/m1/s1
InChIKey
WUUVSJBKHXDKBS-HYLWAGPFSA-N
Compound name
(Z,3R)-3-hydroxyprop-1-ene-1,2,3-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.01135 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.01863 134.8
[M+Na]+ 213.00057 140.0
[M-H]- 189.00407 129.6
[M+NH4]+ 208.04517 150.7
[M+K]+ 228.97451 139.9
[M+H-H2O]+ 173.00861 130.4
[M+HCOO]- 235.00955 150.0
[M+CH3COO]- 249.02520 172.4
[M+Na-2H]- 210.98602 133.8
[M]+ 190.01080 132.5
[M]- 190.01190 132.5
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.