CID 3061876

4h-pyrimido(2,1-b)benzothiazole-3-carboxamide, 6,7,8,9-tetrahydro-4-oxo-n-1h-tetrazol-5-yl-, sodium salt, hydrate (1:1:3)

Structural Information

Molecular Formula
C12H11N7O2S
SMILES
C1CCC2=C(C1)N3C(=O)C(=CN=C3S2)C(=O)NC4=NNN=N4
InChI
InChI=1S/C12H11N7O2S/c20-9(14-11-15-17-18-16-11)6-5-13-12-19(10(6)21)7-3-1-2-4-8(7)22-12/h5H,1-4H2,(H2,14,15,16,17,18,20)
InChIKey
JIKPRYYJFHUPAT-UHFFFAOYSA-N
Compound name
4-oxo-N-(2H-tetrazol-5-yl)-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

317.0695 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.07678 167.0
[M+Na]+ 340.05872 178.5
[M-H]- 316.06222 168.5
[M+NH4]+ 335.10332 178.9
[M+K]+ 356.03266 172.8
[M+H-H2O]+ 300.06676 158.9
[M+HCOO]- 362.06770 178.8
[M+CH3COO]- 376.08335 177.1
[M+Na-2H]- 338.04417 169.6
[M]+ 317.06895 168.9
[M]- 317.07005 168.9
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