CID 3059758

5-isoquinolinamine, 3-(ethoxymethyl)-n-(4,4a,5,10-tetrahydro-1h,3h-(1,3)thiazino(3,4-b)isoquinolin-1-ylidene)-, (+-)-

Structural Information

Molecular Formula
C24H25N3OS
SMILES
CCOCC1=NC=C2C=CC(=CC2=C1)N=C3N4CC5=CC=CC=C5CC4CCS3
InChI
InChI=1S/C24H25N3OS/c1-2-28-16-22-12-20-11-21(8-7-18(20)14-25-22)26-24-27-15-19-6-4-3-5-17(19)13-23(27)9-10-29-24/h3-8,11-12,14,23H,2,9-10,13,15-16H2,1H3
InChIKey
YNLOXDTUOZYMLA-UHFFFAOYSA-N
Compound name
N-[3-(ethoxymethyl)isoquinolin-6-yl]-4,4a,5,10-tetrahydro-3H-[1,3]thiazino[3,4-b]isoquinolin-1-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.17184 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.17912 194.3
[M+Na]+ 426.16106 209.9
[M+NH4]+ 421.20566 204.5
[M+K]+ 442.13500 196.9
[M-H]- 402.16456 201.5
[M+Na-2H]- 424.14651 201.8
[M]+ 403.17129 199.3
[M]- 403.17239 199.3
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.