CID 3059754

77169-77-8

Structural Information

Molecular Formula
C23H23N3OS
SMILES
COCC1=NC=C2C=CC(=CC2=C1)N=C3N4CC5=CC=CC=C5CC4CCS3
InChI
InChI=1S/C23H23N3OS/c1-27-15-21-11-19-10-20(7-6-17(19)13-24-21)25-23-26-14-18-5-3-2-4-16(18)12-22(26)8-9-28-23/h2-7,10-11,13,22H,8-9,12,14-15H2,1H3
InChIKey
KPWPZBMYQYUHMC-UHFFFAOYSA-N
Compound name
N-[3-(methoxymethyl)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

389.1562 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.16348 188.2
[M+Na]+ 412.14542 194.3
[M-H]- 388.14892 194.0
[M+NH4]+ 407.19002 200.2
[M+K]+ 428.11936 187.1
[M+H-H2O]+ 372.15346 176.9
[M+HCOO]- 434.15440 198.2
[M+CH3COO]- 448.17005 196.2
[M+Na-2H]- 410.13087 193.0
[M]+ 389.15565 187.2
[M]- 389.15675 187.2
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.