CID 7218

Bicyclo[2.2.1]hept-5-ene-2-carbonitrile

Structural Information

Molecular Formula
C8H9N
SMILES
C1C2CC(C1C=C2)C#N
InChI
InChI=1S/C8H9N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2
InChIKey
BMAXQTDMWYDIJX-UHFFFAOYSA-N
Compound name
bicyclo[2.2.1]hept-5-ene-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

4581
Patents

119.0735 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 120.08078 126.8
[M+Na]+ 142.06272 138.2
[M-H]- 118.06622 129.9
[M+NH4]+ 137.10732 151.9
[M+K]+ 158.03666 133.2
[M+H-H2O]+ 102.07076 116.1
[M+HCOO]- 164.07170 146.6
[M+CH3COO]- 178.08735 140.3
[M+Na-2H]- 140.04817 131.9
[M]+ 119.07295 121.4
[M]- 119.07405 121.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe