CID 131295062

Bicyclo[1.1.1]pentane-1,3-diol

Structural Information

Molecular Formula
C5H8O2
SMILES
C1C2(CC1(C2)O)O
InChI
InChI=1S/C5H8O2/c6-4-1-5(7,2-4)3-4/h6-7H,1-3H2
InChIKey
DOJPRLIAPQYYOX-UHFFFAOYSA-N
Compound name
bicyclo[1.1.1]pentane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

100.05243 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.05971 137.3
[M+Na]+ 123.04165 142.1
[M-H]- 99.045154 139.3
[M+NH4]+ 118.08625 145.1
[M+K]+ 139.01559 147.4
[M+H-H2O]+ 83.049690 126.0
[M+HCOO]- 145.05063 149.6
[M+CH3COO]- 159.06628 194.3
[M+Na-2H]- 121.02710 145.5
[M]+ 100.05188 160.8
[M]- 100.05298 160.8
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.