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]+ 191.018626 134.8
[M+Na]+ 213.000568 140.0
[M-H]- 189.004074 129.6
[M+NH4]+ 208.045173 150.7
[M+K]+ 228.974508 139.9
[M+H-H2O]+ 173.008610 130.4
[M+HCOO]- 235.009551 150.0
[M+CH3COO]- 249.025201 172.4
[M+Na-2H]- 210.986016 133.8
[M]+ 190.01080142 132.5
[M]- 190.01189858 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.