CID 132398444

2-(iodomethyl)-2-phenyl-1,4-dioxane

Structural Information

Molecular Formula
C11H13IO2
SMILES
C1COC(CO1)(CI)C2=CC=CC=C2
InChI
InChI=1S/C11H13IO2/c12-8-11(9-13-6-7-14-11)10-4-2-1-3-5-10/h1-5H,6-9H2
InChIKey
KMXFUKFYRRTJKZ-UHFFFAOYSA-N
Compound name
2-(iodomethyl)-2-phenyl-1,4-dioxane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.99603 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.00331 153.1
[M+Na]+ 326.98525 151.7
[M-H]- 302.98875 152.8
[M+NH4]+ 322.02985 166.1
[M+K]+ 342.95919 157.9
[M+H-H2O]+ 286.99329 142.8
[M+HCOO]- 348.99423 167.4
[M+CH3COO]- 363.00988 189.1
[M+Na-2H]- 324.97070 149.6
[M]+ 303.99548 148.6
[M]- 303.99658 148.6
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.