CID 549469

Refchem:567471

Structural Information

Molecular Formula
C6H8O4
SMILES
C1C2C3C(O1)C(C(O2)O3)O
InChI
InChI=1S/C6H8O4/c7-3-5-4-2(1-8-5)9-6(3)10-4/h2-7H,1H2
InChIKey
XOTJGHCMZOLIPX-UHFFFAOYSA-N
Compound name
2,5,8-trioxatricyclo[4.2.1.03,7]nonan-9-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

144.04225 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.049526 123.1
[M+Na]+ 167.031468 131.7
[M-H]- 143.034974 127.2
[M+NH4]+ 162.076073 148.0
[M+K]+ 183.005408 134.0
[M+H-H2O]+ 127.039510 122.6
[M+HCOO]- 189.040451 140.9
[M+CH3COO]- 203.056101 138.1
[M+Na-2H]- 165.016916 129.8
[M]+ 144.04170142 126.5
[M]- 144.04279858 126.5
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