CID 703556

(1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)(phenyl)methanone

Structural Information

Molecular Formula
C20H20N2OS
SMILES
CCC1=NC2=C(C3=C1CCCC3)C(=C(S2)C(=O)C4=CC=CC=C4)N
InChI
InChI=1S/C20H20N2OS/c1-2-15-13-10-6-7-11-14(13)16-17(21)19(24-20(16)22-15)18(23)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11,21H2,1H3
InChIKey
HERBZEKDABIINI-UHFFFAOYSA-N
Compound name
(1-amino-5-ethyl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinolin-2-yl)-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.12964 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.136916 177.9
[M+Na]+ 359.118858 186.8
[M-H]- 335.122364 184.9
[M+NH4]+ 354.163463 194.5
[M+K]+ 375.092798 180.0
[M+H-H2O]+ 319.126900 170.5
[M+HCOO]- 381.127841 192.8
[M+CH3COO]- 395.143491 188.6
[M+Na-2H]- 357.104306 178.7
[M]+ 336.12909142 179.3
[M]- 336.13018858 179.3
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.