CID 132421

Odapipam

Structural Information

Molecular Formula
C19H20ClNO2
SMILES
CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC4=C3OCC4)O)Cl
InChI
InChI=1S/C19H20ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,9-10,16,22H,5-8,11H2,1H3/t16-/m1/s1
InChIKey
SKMVRXPBCSTNKE-MRXNPFEDSA-N
Compound name
(5S)-8-chloro-5-(2,3-dihydro-1-benzofuran-7-yl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

90
Patents

329.11826 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.12554 176.9
[M+Na]+ 352.10748 185.6
[M-H]- 328.11098 184.3
[M+NH4]+ 347.15208 192.0
[M+K]+ 368.08142 183.3
[M+H-H2O]+ 312.11552 170.5
[M+HCOO]- 374.11646 187.7
[M+CH3COO]- 388.13211 187.3
[M+Na-2H]- 350.09293 178.2
[M]+ 329.11771 174.9
[M]- 329.11881 174.9
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