CID 132342139

2137728-08-4

Structural Information

Molecular Formula
C16H21IO2
SMILES
C1CC2(CCC1(CO2)COCC3=CC=CC=C3)CI
InChI
InChI=1S/C16H21IO2/c17-11-16-8-6-15(7-9-16,13-19-16)12-18-10-14-4-2-1-3-5-14/h1-5H,6-13H2
InChIKey
HXQDMPDPMCKVHY-UHFFFAOYSA-N
Compound name
1-(iodomethyl)-4-(phenylmethoxymethyl)-2-oxabicyclo[2.2.2]octane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.05862 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.06590 156.8
[M+Na]+ 395.04784 153.8
[M-H]- 371.05134 149.8
[M+NH4]+ 390.09244 174.6
[M+K]+ 411.02178 157.1
[M+H-H2O]+ 355.05588 145.6
[M+HCOO]- 417.05682 163.1
[M+CH3COO]- 431.07247 162.5
[M+Na-2H]- 393.03329 158.3
[M]+ 372.05807 156.6
[M]- 372.05917 156.6
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.