CID 101629

4-cyanocyclohexene oxide

Structural Information

Molecular Formula
C7H9NO
SMILES
C1CC2C(O2)CC1C#N
InChI
InChI=1S/C7H9NO/c8-4-5-1-2-6-7(3-5)9-6/h5-7H,1-3H2
InChIKey
MBOPNDFEIXMJOS-UHFFFAOYSA-N
Compound name
7-oxabicyclo[4.1.0]heptane-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
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 119.1
[M+Na]+ 146.057628 134.8
[M-H]- 122.061134 126.5
[M+NH4]+ 141.102233 136.6
[M+K]+ 162.031568 129.9
[M+H-H2O]+ 106.065670 110.1
[M+HCOO]- 168.066611 138.0
[M+CH3COO]- 182.082261 187.2
[M+Na-2H]- 144.043076 129.4
[M]+ 123.06786142 117.4
[M]- 123.06895858 117.4
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