CID 135906656

12h-1,2,4-triazolo(4',3':1,6)pyridazino(4,5-b)(1,4)benzothiazine, 3-((4-methyl-1-piperazinyl)methyl)-

Structural Information

Molecular Formula
C17H19N7S
SMILES
CN1CCN(CC1)CC2=NN=C3N2N=CC4=C3NC5=CC=CC=C5S4
InChI
InChI=1S/C17H19N7S/c1-22-6-8-23(9-7-22)11-15-20-21-17-16-14(10-18-24(15)17)25-13-5-3-2-4-12(13)19-16/h2-5,10,19H,6-9,11H2,1H3
InChIKey
MIRPIRSKMBEKIC-UHFFFAOYSA-N
Compound name
14-[(4-methylpiperazin-1-yl)methyl]-2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.14227 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.14955 182.4
[M+Na]+ 376.13149 193.0
[M-H]- 352.13499 181.3
[M+NH4]+ 371.17609 190.7
[M+K]+ 392.10543 184.0
[M+H-H2O]+ 336.13953 171.7
[M+HCOO]- 398.14047 186.3
[M+CH3COO]- 412.15612 189.6
[M+Na-2H]- 374.11694 185.1
[M]+ 353.14172 181.4
[M]- 353.14282 181.4
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.