CID 3074597

4h-thieno(2',3':4,5)pyrimido(2,1-b)benzothiazol-4-one, 2-phenyl-

Structural Information

Molecular Formula
C18H10N2OS2
SMILES
C1=CC=C(C=C1)C2=CC3=C(S2)N=C4N(C3=O)C5=CC=CC=C5S4
InChI
InChI=1S/C18H10N2OS2/c21-17-12-10-15(11-6-2-1-3-7-11)22-16(12)19-18-20(17)13-8-4-5-9-14(13)23-18/h1-10H
InChIKey
TVWTWKYSJAFYES-UHFFFAOYSA-N
Compound name
13-phenyl-8,12-dithia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),13-hexaen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.02347 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.03075 169.3
[M+Na]+ 357.01269 187.6
[M+NH4]+ 352.05729 180.6
[M+K]+ 372.98663 177.3
[M-H]- 333.01619 175.6
[M+Na-2H]- 354.99814 178.2
[M]+ 334.02292 175.1
[M]- 334.02402 175.1
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.