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]+ 136.07570 122.8
[M+Na]+ 158.05764 140.8
[M-H]- 134.06114 129.7
[M+NH4]+ 153.10224 144.4
[M+K]+ 174.03158 132.5
[M+H-H2O]+ 118.06568 115.2
[M+HCOO]- 180.06662 141.5
[M+CH3COO]- 194.08227 138.0
[M+Na-2H]- 156.04309 130.9
[M]+ 135.06787 123.5
[M]- 135.06897 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.