CID 135906661

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

Structural Information

Molecular Formula
C17H18N6S
SMILES
C1CCN(CC1)CC2=NN=C3N2N=CC4=C3NC5=CC=CC=C5S4
InChI
InChI=1S/C17H18N6S/c1-4-8-22(9-5-1)11-15-20-21-17-16-14(10-18-23(15)17)24-13-7-3-2-6-12(13)19-16/h2-3,6-7,10,19H,1,4-5,8-9,11H2
InChIKey
HIMQJSDZXBZXES-UHFFFAOYSA-N
Compound name
14-(piperidin-1-ylmethyl)-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

0
References

0
Patents

338.13138 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.13866 175.5
[M+Na]+ 361.12060 185.2
[M-H]- 337.12410 175.3
[M+NH4]+ 356.16520 185.5
[M+K]+ 377.09454 176.7
[M+H-H2O]+ 321.12864 165.0
[M+HCOO]- 383.12958 180.8
[M+CH3COO]- 397.14523 183.3
[M+Na-2H]- 359.10605 179.3
[M]+ 338.13083 173.6
[M]- 338.13193 173.6
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.