CID 137965898

1-(iodomethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile

Structural Information

Molecular Formula
C7H8INO
SMILES
C1C2(CC1(OC2)CI)C#N
InChI
InChI=1S/C7H8INO/c8-3-7-1-6(2-7,4-9)5-10-7/h1-3,5H2
InChIKey
NLOLKUSPFQNSJF-UHFFFAOYSA-N
Compound name
1-(iodomethyl)-2-oxabicyclo[2.1.1]hexane-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

248.96506 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.97234 129.4
[M+Na]+ 271.95428 134.4
[M-H]- 247.95778 126.5
[M+NH4]+ 266.99888 147.6
[M+K]+ 287.92822 136.9
[M+H-H2O]+ 231.96232 115.6
[M+HCOO]- 293.96326 141.3
[M+CH3COO]- 307.97891 139.0
[M+Na-2H]- 269.93973 129.9
[M]+ 248.96451 135.0
[M]- 248.96561 135.0
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