CID 3006726

3-ethyl-2-(4-pyridyl)-2h-1,3-benzothiazole

Structural Information

Molecular Formula
C14H14N2S
SMILES
CCN1C(SC2=CC=CC=C21)C3=CC=NC=C3
InChI
InChI=1S/C14H14N2S/c1-2-16-12-5-3-4-6-13(12)17-14(16)11-7-9-15-10-8-11/h3-10,14H,2H2,1H3
InChIKey
NPDJRRUGZSYMLS-UHFFFAOYSA-N
Compound name
3-ethyl-2-pyridin-4-yl-2H-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

242.08777 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.09505 152.8
[M+Na]+ 265.07699 162.7
[M-H]- 241.08049 158.2
[M+NH4]+ 260.12159 171.5
[M+K]+ 281.05093 157.5
[M+H-H2O]+ 225.08503 145.3
[M+HCOO]- 287.08597 169.1
[M+CH3COO]- 301.10162 165.4
[M+Na-2H]- 263.06244 155.7
[M]+ 242.08722 154.5
[M]- 242.08832 154.5
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.