CID 278585

Bicyclo[2.2.1]heptane-2,3,5,6-tetrol

Structural Information

Molecular Formula
C7H12O4
SMILES
C1C2C(C(C1C(C2O)O)O)O
InChI
InChI=1S/C7H12O4/c8-4-2-1-3(6(4)10)7(11)5(2)9/h2-11H,1H2
InChIKey
YPVXKWXMBKRJEB-UHFFFAOYSA-N
Compound name
bicyclo[2.2.1]heptane-2,3,5,6-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

160.07356 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.080836 132.5
[M+Na]+ 183.062778 140.8
[M-H]- 159.066284 130.9
[M+NH4]+ 178.107383 156.3
[M+K]+ 199.036718 138.0
[M+H-H2O]+ 143.070820 130.4
[M+HCOO]- 205.071761 149.0
[M+CH3COO]- 219.087411 168.7
[M+Na-2H]- 181.048226 134.1
[M]+ 160.07301142 129.5
[M]- 160.07410858 129.5
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

patents stripe