CID 50937004

Rac-(1r,2s,4r,5r,6s)-3-oxatricyclo[3.2.1.0,2,4]octane-6-carbonitrile

Structural Information

Molecular Formula
C8H9NO
SMILES
C1[C@H]2C[C@@H]([C@@H]1C#N)[C@H]3[C@@H]2O3
InChI
InChI=1S/C8H9NO/c9-3-5-1-4-2-6(5)8-7(4)10-8/h4-8H,1-2H2/t4-,5-,6-,7+,8-/m0/s1
InChIKey
OVMGDBGKKIIJRU-ZXVYDBTHSA-N
Compound name
(1S,2R,4S,5S,6R)-3-oxatricyclo[3.2.1.02,4]octane-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

135.06842 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.075696 122.8
[M+Na]+ 158.057638 140.8
[M-H]- 134.061144 129.7
[M+NH4]+ 153.102243 144.4
[M+K]+ 174.031578 132.5
[M+H-H2O]+ 118.065680 115.2
[M+HCOO]- 180.066621 141.5
[M+CH3COO]- 194.082271 138.0
[M+Na-2H]- 156.043086 130.9
[M]+ 135.06787142 123.5
[M]- 135.06896858 123.5
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

No patent data available for this compound.