CID 51136324

Compound np-016725

Structural Information

Molecular Formula
C12H20O6
SMILES
CCCC(C1C2=C(CO1)C(C(C(C2O)O)O)O)O
InChI
InChI=1S/C12H20O6/c1-2-3-6(13)12-7-5(4-18-12)8(14)10(16)11(17)9(7)15/h6,8-17H,2-4H2,1H3
InChIKey
TWDKEWYUAIMHMA-UHFFFAOYSA-N
Compound name
1-(1-hydroxybutyl)-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.12598 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.133256 157.9
[M+Na]+ 283.115198 163.8
[M-H]- 259.118704 156.4
[M+NH4]+ 278.159803 173.3
[M+K]+ 299.089138 161.8
[M+H-H2O]+ 243.123240 154.1
[M+HCOO]- 305.124181 169.1
[M+CH3COO]- 319.139831 187.2
[M+Na-2H]- 281.100646 157.0
[M]+ 260.12543142 155.7
[M]- 260.12652858 155.7
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.