CID 3066392

110216-32-5

Structural Information

Molecular Formula
C17H22ClN5OS
SMILES
CN1CCN(CC1)CCCN2C(=O)N3C(=N2)CSC4=C3C=CC(=C4)Cl
InChI
InChI=1S/C17H22ClN5OS/c1-20-7-9-21(10-8-20)5-2-6-22-17(24)23-14-4-3-13(18)11-15(14)25-12-16(23)19-22/h3-4,11H,2,5-10,12H2,1H3
InChIKey
XSLALMXYQRXVNQ-UHFFFAOYSA-N
Compound name
7-chloro-2-[3-(4-methylpiperazin-1-yl)propyl]-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.12335 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.13063 189.0
[M+Na]+ 402.11257 198.7
[M-H]- 378.11607 190.3
[M+NH4]+ 397.15717 199.8
[M+K]+ 418.08651 191.3
[M+H-H2O]+ 362.12061 179.2
[M+HCOO]- 424.12155 191.2
[M+CH3COO]- 438.13720 196.9
[M+Na-2H]- 400.09802 187.3
[M]+ 379.12280 191.2
[M]- 379.12390 191.2
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.