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]+ 390.16348 190.2
[M+Na]+ 412.14542 197.6
[M-H]- 388.14892 197.0
[M+NH4]+ 407.19002 204.6
[M+K]+ 428.11936 190.6
[M+H-H2O]+ 372.15346 180.3
[M+HCOO]- 434.15440 202.7
[M+CH3COO]- 448.17005 199.2
[M+Na-2H]- 410.13087 192.6
[M]+ 389.15565 191.9
[M]- 389.15675 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