CID 3059658

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

Structural Information

Molecular Formula
C21H19N3S
SMILES
CC1=CC2=C(C=CC(=C2)N=C3N4C(CCS3)CC5=CC=CC=C54)C=N1
InChI
InChI=1S/C21H19N3S/c1-14-10-17-11-18(7-6-16(17)13-22-14)23-21-24-19(8-9-25-21)12-15-4-2-3-5-20(15)24/h2-7,10-11,13,19H,8-9,12H2,1H3
InChIKey
POCGKVQKZZRAGH-UHFFFAOYSA-N
Compound name
N-(3-methylisoquinolin-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

345.12997 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.13725 178.5
[M+Na]+ 368.11919 187.3
[M-H]- 344.12269 185.9
[M+NH4]+ 363.16379 194.9
[M+K]+ 384.09313 180.0
[M+H-H2O]+ 328.12723 169.2
[M+HCOO]- 390.12817 191.7
[M+CH3COO]- 404.14382 188.7
[M+Na-2H]- 366.10464 181.7
[M]+ 345.12942 178.3
[M]- 345.13052 178.3
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