CID 135906655

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

Structural Information

Molecular Formula
C13H11N5S2
SMILES
CCSC1=NN=C2N1N=CC3=C2NC4=CC=CC=C4S3
InChI
InChI=1S/C13H11N5S2/c1-2-19-13-17-16-12-11-10(7-14-18(12)13)20-9-6-4-3-5-8(9)15-11/h3-7,15H,2H2,1H3
InChIKey
DXDQSLAJAOBUGM-UHFFFAOYSA-N
Compound name
14-ethylsulfanyl-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

301.0456 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.05288 159.2
[M+Na]+ 324.03482 173.2
[M-H]- 300.03832 158.5
[M+NH4]+ 319.07942 173.8
[M+K]+ 340.00876 165.3
[M+H-H2O]+ 284.04286 153.0
[M+HCOO]- 346.04380 165.5
[M+CH3COO]- 360.05945 169.9
[M+Na-2H]- 322.02027 164.6
[M]+ 301.04505 163.7
[M]- 301.04615 163.7
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.