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 192.4
[M+Na]+ 426.16106 198.0
[M-H]- 402.16456 198.0
[M+NH4]+ 421.20566 203.8
[M+K]+ 442.13500 190.6
[M+H-H2O]+ 386.16910 180.8
[M+HCOO]- 448.17004 202.0
[M+CH3COO]- 462.18569 199.9
[M+Na-2H]- 424.14651 196.7
[M]+ 403.17129 191.6
[M]- 403.17239 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.