CID 3006736

5-chloro-2-(3-pyridyl)-2,3-dihydro-1,3-benzothiazole

Structural Information

Molecular Formula
C12H9ClN2S
SMILES
C1=CC(=CN=C1)C2NC3=C(S2)C=CC(=C3)Cl
InChI
InChI=1S/C12H9ClN2S/c13-9-3-4-11-10(6-9)15-12(16-11)8-2-1-5-14-7-8/h1-7,12,15H
InChIKey
GOCHAHDZKSYZQA-UHFFFAOYSA-N
Compound name
5-chloro-2-pyridin-3-yl-2,3-dihydro-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.0175 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.02478 150.4
[M+Na]+ 271.00672 161.4
[M-H]- 247.01022 154.6
[M+NH4]+ 266.05132 169.0
[M+K]+ 286.98066 154.4
[M+H-H2O]+ 231.01476 144.0
[M+HCOO]- 293.01570 161.2
[M+CH3COO]- 307.03135 162.7
[M+Na-2H]- 268.99217 153.5
[M]+ 248.01695 151.6
[M]- 248.01805 151.6
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.