CID 135906659

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

Structural Information

Molecular Formula
C16H16N6OS
SMILES
C1COCCN1CC2=NN=C3N2N=CC4=C3NC5=CC=CC=C5S4
InChI
InChI=1S/C16H16N6OS/c1-2-4-12-11(3-1)18-15-13(24-12)9-17-22-14(19-20-16(15)22)10-21-5-7-23-8-6-21/h1-4,9,18H,5-8,10H2
InChIKey
LLHQTIPTUOQJLL-UHFFFAOYSA-N
Compound name
4-(2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,11,13,16-heptaen-14-ylmethyl)morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.11063 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.11791 173.9
[M+Na]+ 363.09985 184.1
[M-H]- 339.10335 174.5
[M+NH4]+ 358.14445 182.5
[M+K]+ 379.07379 177.4
[M+H-H2O]+ 323.10789 163.7
[M+HCOO]- 385.10883 178.9
[M+CH3COO]- 399.12448 182.1
[M+Na-2H]- 361.08530 178.2
[M]+ 340.11008 173.5
[M]- 340.11118 173.5
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.