CID 119353

Ew83pst7oq

Structural Information

Molecular Formula
C17H18INO
SMILES
CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC=C3)O)[125I]
InChI
InChI=1S/C17H18INO/c1-19-8-7-13-9-16(18)17(20)10-14(13)15(11-19)12-5-3-2-4-6-12/h2-6,9-10,15,20H,7-8,11H2,1H3/t15-/m1/s1/i18-2
InChIKey
JGBTWNOVLISURM-QFLNOARHSA-N
Compound name
(5R)-8-(125I)iodanyl-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

87
References

22
Patents

377.04346 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.05074 172.4
[M+Na]+ 400.03268 178.0
[M+NH4]+ 395.07728 176.6
[M+K]+ 416.00662 174.3
[M-H]- 376.03618 170.9
[M+Na-2H]- 398.01813 167.8
[M]+ 377.04291 172.0
[M]- 377.04401 172.0
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