CID 3059659

(+-)-n-(3,4,4a,5-tetrahydro-1h-(1,3)-thiazino(3,4-a)indol-1-ylidene)-5-isoquinolinamine

Structural Information

Molecular Formula
C20H17N3S
SMILES
C1CSC(=NC2=CC3=C(C=C2)C=NC=C3)N4C1CC5=CC=CC=C54
InChI
InChI=1S/C20H17N3S/c1-2-4-19-15(3-1)12-18-8-10-24-20(23(18)19)22-17-6-5-16-13-21-9-7-14(16)11-17/h1-7,9,11,13,18H,8,10,12H2
InChIKey
OXOIREPEMSQEFB-UHFFFAOYSA-N
Compound name
N-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

331.11432 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12160 172.8
[M+Na]+ 354.10354 181.3
[M-H]- 330.10704 180.1
[M+NH4]+ 349.14814 189.6
[M+K]+ 370.07748 174.2
[M+H-H2O]+ 314.11158 163.6
[M+HCOO]- 376.11252 186.5
[M+CH3COO]- 390.12817 183.2
[M+Na-2H]- 352.08899 177.3
[M]+ 331.11377 172.0
[M]- 331.11487 172.0
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