CID 145912903

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

Structural Information

Molecular Formula
C12H13IO
SMILES
C1C2(CC1(OC2)CI)C3=CC=CC=C3
InChI
InChI=1S/C12H13IO/c13-8-12-6-11(7-12,9-14-12)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKey
ZOKLDJUCPINNKO-UHFFFAOYSA-N
Compound name
1-(iodomethyl)-4-phenyl-2-oxabicyclo[2.1.1]hexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.0011 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.00838 141.3
[M+Na]+ 322.99032 142.2
[M-H]- 298.99382 139.9
[M+NH4]+ 318.03492 159.2
[M+K]+ 338.96426 147.7
[M+H-H2O]+ 282.99836 131.1
[M+HCOO]- 344.99930 155.3
[M+CH3COO]- 359.01495 150.9
[M+Na-2H]- 320.97577 140.2
[M]+ 300.00055 151.4
[M]- 300.00165 151.4
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

No patent data available for this compound.