CID 66002

Berupipam

Structural Information

Molecular Formula
C19H19BrClNO2
SMILES
CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC(=CC4=C3OCC4)Br)O)Cl
InChI
InChI=1S/C19H19BrClNO2/c1-22-4-2-11-7-17(21)18(23)9-14(11)16(10-22)15-8-13(20)6-12-3-5-24-19(12)15/h6-9,16,23H,2-5,10H2,1H3/t16-/m0/s1
InChIKey
DIKLCFJDIZFAOM-INIZCTEOSA-N
Compound name
(5S)-5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-8-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

72
Patents

407.02878 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.03606 190.5
[M+Na]+ 430.01800 202.4
[M-H]- 406.02150 200.3
[M+NH4]+ 425.06260 206.5
[M+K]+ 445.99194 193.3
[M+H-H2O]+ 390.02604 190.5
[M+HCOO]- 452.02698 199.4
[M+CH3COO]- 466.04263 202.0
[M+Na-2H]- 428.00345 191.7
[M]+ 407.02823 206.4
[M]- 407.02933 206.4
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