CID 138039691

1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbonitrile

Structural Information

Molecular Formula
C7H9NO
SMILES
CC12CC(C1)(CO2)C#N
InChI
InChI=1S/C7H9NO/c1-6-2-7(3-6,4-8)5-9-6/h2-3,5H2,1H3
InChIKey
ZYWGOFYUDIQHLR-UHFFFAOYSA-N
Compound name
1-methyl-2-oxabicyclo[2.1.1]hexane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

123.06841 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.07569 125.1
[M+Na]+ 146.05763 136.4
[M-H]- 122.06113 128.2
[M+NH4]+ 141.10223 148.5
[M+K]+ 162.03157 134.3
[M+H-H2O]+ 106.06567 113.9
[M+HCOO]- 168.06661 141.1
[M+CH3COO]- 182.08226 138.6
[M+Na-2H]- 144.04308 135.8
[M]+ 123.06786 133.2
[M]- 123.06896 133.2
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.