CID 3074599

11h-thieno(3'2':4,5)pyrimido(2,1-b)benzothiazol-11-one

Structural Information

Molecular Formula
C12H6N2OS2
SMILES
C1=CC=C2C(=C1)N3C(=O)C4=C(C=CS4)N=C3S2
InChI
InChI=1S/C12H6N2OS2/c15-11-10-7(5-6-16-10)13-12-14(11)8-3-1-2-4-9(8)17-12/h1-6H
InChIKey
IQOVESQGPDBVAQ-UHFFFAOYSA-N
Compound name
8,14-dithia-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9,11(15),12-hexaen-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

257.99216 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.99944 150.7
[M+Na]+ 280.98138 167.8
[M-H]- 256.98488 157.2
[M+NH4]+ 276.02598 173.9
[M+K]+ 296.95532 162.0
[M+H-H2O]+ 240.98942 147.1
[M+HCOO]- 302.99036 166.5
[M+CH3COO]- 317.00601 165.9
[M+Na-2H]- 278.96683 155.9
[M]+ 257.99161 160.1
[M]- 257.99271 160.1
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

patents stripe