CID 135906657

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

Structural Information

Molecular Formula
C12H9N5S2
SMILES
CSC1=NN=C2N1N=CC3=C2NC4=CC=CC=C4S3
InChI
InChI=1S/C12H9N5S2/c1-18-12-16-15-11-10-9(6-13-17(11)12)19-8-5-3-2-4-7(8)14-10/h2-6,14H,1H3
InChIKey
TYFCBKAUWVSVGM-UHFFFAOYSA-N
Compound name
14-methylsulfanyl-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

1
References

0
Patents

287.02994 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.03722 155.2
[M+Na]+ 310.01916 169.7
[M-H]- 286.02266 154.8
[M+NH4]+ 305.06376 170.4
[M+K]+ 325.99310 162.0
[M+H-H2O]+ 270.02720 149.3
[M+HCOO]- 332.02814 161.8
[M+CH3COO]- 346.04379 166.4
[M+Na-2H]- 308.00461 161.1
[M]+ 287.02939 159.5
[M]- 287.03049 159.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.