CID 135906664

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

Structural Information

Molecular Formula
C11H7N5S2
SMILES
C1=CC=C2C(=C1)NC3=C4N=NC(=S)N4NC=C3S2
InChI
InChI=1S/C11H7N5S2/c17-11-15-14-10-9-8(5-12-16(10)11)18-7-4-2-1-3-6(7)13-9/h1-5,12-13H
InChIKey
SYWMGKPPMXWAIE-UHFFFAOYSA-N
Compound name
2-thia-9,12,13,15,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(17),3,5,7,10,12-hexaene-14-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.01428 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.02156 150.5
[M+Na]+ 296.00350 167.4
[M-H]- 272.00700 149.8
[M+NH4]+ 291.04810 165.9
[M+K]+ 311.97744 157.8
[M+H-H2O]+ 256.01154 145.5
[M+HCOO]- 318.01248 158.9
[M+CH3COO]- 332.02813 162.5
[M+Na-2H]- 293.98895 158.3
[M]+ 273.01373 154.8
[M]- 273.01483 154.8
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.