CID 135906658

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

Structural Information

Molecular Formula
C17H18N6OS2
SMILES
C1COCCN1CCSC2=NN=C3N2N=CC4=C3NC5=CC=CC=C5S4
InChI
InChI=1S/C17H18N6OS2/c1-2-4-13-12(3-1)19-15-14(26-13)11-18-23-16(15)20-21-17(23)25-10-7-22-5-8-24-9-6-22/h1-4,11,19H,5-10H2
InChIKey
QCDJQRYVLUTWFI-UHFFFAOYSA-N
Compound name
4-[2-(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-ylsulfanyl)ethyl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.09836 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10564 177.1
[M+Na]+ 409.08758 187.8
[M-H]- 385.09108 177.4
[M+NH4]+ 404.13218 184.8
[M+K]+ 425.06152 180.5
[M+H-H2O]+ 369.09562 169.2
[M+HCOO]- 431.09656 178.0
[M+CH3COO]- 445.11221 184.8
[M+Na-2H]- 407.07303 180.4
[M]+ 386.09781 178.4
[M]- 386.09891 178.4
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.