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 170.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.