CID 54593241

(1s,2s,4r)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

Structural Information

Molecular Formula
C7H9NO
SMILES
C1C[C@H]2[C@@H](C[C@@H]1O2)C#N
InChI
InChI=1S/C7H9NO/c8-4-5-3-6-1-2-7(5)9-6/h5-7H,1-3H2/t5-,6+,7-/m0/s1
InChIKey
SOCKWJNQKNADLU-XVMARJQXSA-N
Compound name
(1S,2S,4R)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

123.06841 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.07569 127.1
[M+Na]+ 146.05763 136.4
[M+NH4]+ 141.10223 133.4
[M+K]+ 162.03157 131.0
[M-H]- 122.06113 121.6
[M+Na-2H]- 144.04308 126.8
[M]+ 123.06786 125.9
[M]- 123.06896 125.9
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.