CID 54593241

Rac-(1r,2r,4s)-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]+ 124.075686 122.8
[M+Na]+ 146.057628 133.7
[M-H]- 122.061134 126.1
[M+NH4]+ 141.102233 146.5
[M+K]+ 162.031568 130.4
[M+H-H2O]+ 106.065670 112.4
[M+HCOO]- 168.066611 141.0
[M+CH3COO]- 182.082261 136.3
[M+Na-2H]- 144.043076 128.8
[M]+ 123.06786142 117.7
[M]- 123.06895858 117.7
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.