CID 123222

5-hexenenitrile

Structural Information

Molecular Formula
C6H9N
SMILES
C=CCCCC#N
InChI
InChI=1S/C6H9N/c1-2-3-4-5-6-7/h2H,1,3-5H2
InChIKey
UNAQSRLBVVDYGP-UHFFFAOYSA-N
Compound name
hex-5-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

721
Patents

95.0735 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 96.080776 116.9
[M+Na]+ 118.06272 126.3
[M-H]- 94.066224 118.0
[M+NH4]+ 113.10732 138.3
[M+K]+ 134.03666 125.3
[M+H-H2O]+ 78.070760 106.3
[M+HCOO]- 140.07170 137.6
[M+CH3COO]- 154.08735 181.3
[M+Na-2H]- 116.04817 124.2
[M]+ 95.072951 112.7
[M]- 95.074049 112.7
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