CID 24894155

(3r)-3-[(1,2,3,4-tetrahydroisoquinolin-7-yloxy)methyl]-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine

Structural Information

Molecular Formula
C17H19N3O2S
SMILES
C1CNCC2=C1C=CC(=C2)OC[C@@H]3COC4=C(C(=N3)N)SC=C4
InChI
InChI=1S/C17H19N3O2S/c18-17-16-15(4-6-23-16)22-10-13(20-17)9-21-14-2-1-11-3-5-19-8-12(11)7-14/h1-2,4,6-7,13,19H,3,5,8-10H2,(H2,18,20)/t13-/m1/s1
InChIKey
UDFXWCLBONUMNA-CYBMUJFWSA-N
Compound name
(3R)-3-(1,2,3,4-tetrahydroisoquinolin-7-yloxymethyl)-2,3-dihydrothieno[2,3-f][1,4]oxazepin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

329.1198 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.12708 174.7
[M+Na]+ 352.10902 180.4
[M-H]- 328.11252 180.2
[M+NH4]+ 347.15362 187.0
[M+K]+ 368.08296 179.6
[M+H-H2O]+ 312.11706 167.2
[M+HCOO]- 374.11800 185.2
[M+CH3COO]- 388.13365 183.6
[M+Na-2H]- 350.09447 176.3
[M]+ 329.11925 170.7
[M]- 329.12035 170.8
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