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]+ 404.179116 192.4
[M+Na]+ 426.161058 198.0
[M-H]- 402.164564 198.0
[M+NH4]+ 421.205663 203.8
[M+K]+ 442.134998 190.6
[M+H-H2O]+ 386.169100 180.8
[M+HCOO]- 448.170041 202.0
[M+CH3COO]- 462.185691 199.9
[M+Na-2H]- 424.146506 196.7
[M]+ 403.17129142 191.6
[M]- 403.17238858 191.6
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.