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 173.0
[M+Na]+ 357.01269 189.7
[M-H]- 333.01619 182.5
[M+NH4]+ 352.05729 192.9
[M+K]+ 372.98663 182.2
[M+H-H2O]+ 317.02073 168.2
[M+HCOO]- 379.02167 188.4
[M+CH3COO]- 393.03732 186.8
[M+Na-2H]- 354.99814 176.9
[M]+ 334.02292 182.2
[M]- 334.02402 182.2
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.