CID 135906662

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

Structural Information

Molecular Formula
C16H16N6S
SMILES
C1CCN(C1)CC2=NN=C3N2N=CC4=C3NC5=CC=CC=C5S4
InChI
InChI=1S/C16H16N6S/c1-2-6-12-11(5-1)18-15-13(23-12)9-17-22-14(19-20-16(15)22)10-21-7-3-4-8-21/h1-2,5-6,9,18H,3-4,7-8,10H2
InChIKey
AIDLASCFZURCJK-UHFFFAOYSA-N
Compound name
14-(pyrrolidin-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

324.11572 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12300 171.7
[M+Na]+ 347.10494 186.4
[M+NH4]+ 342.14954 180.1
[M+K]+ 363.07888 180.2
[M-H]- 323.10844 174.1
[M+Na-2H]- 345.09039 176.9
[M]+ 324.11517 174.9
[M]- 324.11627 174.9
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.