CID 3066389

4h-s-triazolo(3,4-c)(1,4)benzothiazine, 1-((4-methyl-1-piperazinyl)methyl)-8-nitro-

Structural Information

Molecular Formula
C15H18N6O2S
SMILES
CN1CCN(CC1)CC2=NN=C3N2C4=C(C=CC(=C4)[N+](=O)[O-])SC3
InChI
InChI=1S/C15H18N6O2S/c1-18-4-6-19(7-5-18)9-14-16-17-15-10-24-13-3-2-11(21(22)23)8-12(13)20(14)15/h2-3,8H,4-7,9-10H2,1H3
InChIKey
CCKVCSTWOMYDEN-UHFFFAOYSA-N
Compound name
1-[(4-methylpiperazin-1-yl)methyl]-8-nitro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.1212 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12848 176.5
[M+Na]+ 369.11042 182.9
[M-H]- 345.11392 178.2
[M+NH4]+ 364.15502 186.2
[M+K]+ 385.08436 173.4
[M+H-H2O]+ 329.11846 170.9
[M+HCOO]- 391.11940 184.7
[M+CH3COO]- 405.13505 205.6
[M+Na-2H]- 367.09587 180.5
[M]+ 346.12065 173.0
[M]- 346.12175 173.0
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

No patent data available for this compound.