CID 3059759

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

Structural Information

Molecular Formula
C25H27N3OS
SMILES
CCCOCC1=NC=C2C=CC(=CC2=C1)N=C3N4CC5=CC=CC=C5CC4CCS3
InChI
InChI=1S/C25H27N3OS/c1-2-10-29-17-23-13-21-12-22(8-7-19(21)15-26-23)27-25-28-16-20-6-4-3-5-18(20)14-24(28)9-11-30-25/h3-8,12-13,15,24H,2,9-11,14,16-17H2,1H3
InChIKey
KVZFMQDTBUUKAF-UHFFFAOYSA-N
Compound name
N-[3-(propoxymethyl)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

417.18747 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.19475 196.6
[M+Na]+ 440.17669 201.7
[M-H]- 416.18019 201.9
[M+NH4]+ 435.22129 207.3
[M+K]+ 456.15063 194.1
[M+H-H2O]+ 400.18473 184.8
[M+HCOO]- 462.18567 205.8
[M+CH3COO]- 476.20132 203.6
[M+Na-2H]- 438.16214 200.4
[M]+ 417.18692 196.1
[M]- 417.18802 196.1
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.