CID 3035809

Tizanox

Structural Information

Molecular Formula
C18H24N2O3S
SMILES
C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3S(=O)(=O)C2
InChI
InChI=1S/C18H24N2O3S/c21-18(15-7-2-1-3-8-15)19-12-17-16-9-5-4-6-14(16)10-11-20(17)24(22,23)13-19/h4-6,9,15,17H,1-3,7-8,10-13H2
InChIKey
YBCHDBKDRBCGTF-UHFFFAOYSA-N
Compound name
cyclohexyl-(4,4-dioxo-3,6,7,11b-tetrahydro-1H-[1,2,5]thiadiazino[3,2-a]isoquinolin-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

348.15076 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.15804 179.0
[M+Na]+ 371.13998 183.3
[M-H]- 347.14348 182.2
[M+NH4]+ 366.18458 192.9
[M+K]+ 387.11392 178.6
[M+H-H2O]+ 331.14802 169.7
[M+HCOO]- 393.14896 183.8
[M+CH3COO]- 407.16461 186.5
[M+Na-2H]- 369.12543 180.3
[M]+ 348.15021 173.5
[M]- 348.15131 173.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.