CID 3059660

(rs)-4-((3-ethoxymethylisoquinol-5-yl)imino)-1,2,10,10a-tetrahydro(1,3-thiazino)(3,4-a)indole

Structural Information

Molecular Formula
C23H23N3OS
SMILES
CCOCC1=NC=C2C=CC(=CC2=C1)N=C3N4C(CCS3)CC5=CC=CC=C54
InChI
InChI=1S/C23H23N3OS/c1-2-27-15-20-12-18-11-19(8-7-17(18)14-24-20)25-23-26-21(9-10-28-23)13-16-5-3-4-6-22(16)26/h3-8,11-12,14,21H,2,9-10,13,15H2,1H3
InChIKey
FSAYBDWZYLDQCB-UHFFFAOYSA-N
Compound name
N-[3-(ethoxymethyl)isoquinolin-6-yl]-3,4,4a,5-tetrahydro-[1,3]thiazino[3,4-a]indol-1-imine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.1562 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.163476 190.2
[M+Na]+ 412.145418 197.6
[M-H]- 388.148924 197.0
[M+NH4]+ 407.190023 204.6
[M+K]+ 428.119358 190.6
[M+H-H2O]+ 372.153460 180.3
[M+HCOO]- 434.154401 202.7
[M+CH3COO]- 448.170051 199.2
[M+Na-2H]- 410.130866 192.6
[M]+ 389.15565142 191.9
[M]- 389.15674858 191.9
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

patents stripe