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

4
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

patents stripe