CID 1243

99295-33-7

Structural Information

Molecular Formula
C17H18BrNO
SMILES
CN1CCC2=CC(=C(C=C2C(C1)C3=CC=CC=C3)O)Br
InChI
InChI=1S/C17H18BrNO/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
InChIKey
XFTVOHWWEQGXLS-UHFFFAOYSA-N
Compound name
8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

99
References

316
Patents

331.0572 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06448 165.2
[M+Na]+ 354.04642 169.4
[M+NH4]+ 349.09102 170.1
[M+K]+ 370.02036 168.5
[M-H]- 330.04992 167.8
[M+Na-2H]- 352.03187 169.4
[M]+ 331.05665 165.6
[M]- 331.05775 165.6
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