CID 340008

81664-76-8

Structural Information

Molecular Formula
C11H5ClN6OS
SMILES
C1=CC2=C(C=C1Cl)SC3=NC=C(C(=O)N23)C4=NNN=N4
InChI
InChI=1S/C11H5ClN6OS/c12-5-1-2-7-8(3-5)20-11-13-4-6(10(19)18(7)11)9-14-16-17-15-9/h1-4H,(H,14,15,16,17)
InChIKey
SIUOKGDASHEYNL-UHFFFAOYSA-N
Compound name
8-chloro-3-(2H-tetrazol-5-yl)pyrimido[2,1-b][1,3]benzothiazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

303.9934 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.00068 162.8
[M+Na]+ 326.98262 180.3
[M-H]- 302.98612 165.5
[M+NH4]+ 322.02722 177.0
[M+K]+ 342.95656 172.6
[M+H-H2O]+ 286.99066 155.1
[M+HCOO]- 348.99160 173.7
[M+CH3COO]- 363.00725 175.3
[M+Na-2H]- 324.96807 166.5
[M]+ 303.99285 170.8
[M]- 303.99395 170.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.