CID 168842

Aquothol

Structural Information

Molecular Formula
C8H10O5
SMILES
C1C[C@H]2[C@@H]([C@@H]([C@@H]1O2)C(=O)O)C(=O)O
InChI
InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)/t3-,4+,5-,6+
InChIKey
GXEKYRXVRROBEV-FBXFSONDSA-N
Compound name
(1R,2S,3R,4S)-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

431
References

26795
Patents

186.05283 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.06011 137.4
[M+Na]+ 209.04205 144.3
[M-H]- 185.04555 138.5
[M+NH4]+ 204.08665 159.4
[M+K]+ 225.01599 144.2
[M+H-H2O]+ 169.05009 134.7
[M+HCOO]- 231.05103 154.3
[M+CH3COO]- 245.06668 176.3
[M+Na-2H]- 207.02750 139.3
[M]+ 186.05228 137.1
[M]- 186.05338 137.1
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.