CID 360970

Nsc623701

Structural Information

Molecular Formula
C5H8O4
SMILES
C1CC2OC(C1O)OO2
InChI
InChI=1S/C5H8O4/c6-3-1-2-4-7-5(3)9-8-4/h3-6H,1-2H2
InChIKey
PRTKWDKOTJOLGG-UHFFFAOYSA-N
Compound name
6,7,8-trioxabicyclo[3.2.1]octan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

132.04225 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.04953 120.1
[M+Na]+ 155.03147 127.4
[M-H]- 131.03497 123.5
[M+NH4]+ 150.07607 140.8
[M+K]+ 171.00541 130.3
[M+H-H2O]+ 115.03951 116.8
[M+HCOO]- 177.04045 137.1
[M+CH3COO]- 191.05610 166.7
[M+Na-2H]- 153.01692 130.0
[M]+ 132.04170 120.6
[M]- 132.04280 120.6
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.