CID 16037656

Unii-8aap8g8ode

Structural Information

Molecular Formula
C17H18INO2
SMILES
C1CO[C@@H](CN1)[C@H](C2=CC=CC=C2)OC3=CC=CC=C3[123I]
InChI
InChI=1S/C17H18INO2/c18-14-8-4-5-9-15(14)21-17(13-6-2-1-3-7-13)16-12-19-10-11-20-16/h1-9,16-17,19H,10-12H2/t16-,17-/m0/s1/i18-4
InChIKey
BHMLFPOTZYRDKA-KAJUPPCBSA-N
Compound name
(2S)-2-[(S)-(2-(123I)iodanylphenoxy)-phenylmethyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

391.03934 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.04662 175.3
[M+Na]+ 414.02856 171.7
[M-H]- 390.03206 173.8
[M+NH4]+ 409.07316 181.6
[M+K]+ 430.00250 174.2
[M+H-H2O]+ 374.03660 161.9
[M+HCOO]- 436.03754 186.1
[M+CH3COO]- 450.05319 180.1
[M+Na-2H]- 412.01401 167.3
[M]+ 391.03879 167.6
[M]- 391.03989 167.6
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.