CID 3012533

2-(4-pyridylmethylthio)benzothiazole

Structural Information

Molecular Formula
C13H10N2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC3=CC=NC=C3
InChI
InChI=1S/C13H10N2S2/c1-2-4-12-11(3-1)15-13(17-12)16-9-10-5-7-14-8-6-10/h1-8H,9H2
InChIKey
NSJPAGXPWHJPIR-UHFFFAOYSA-N
Compound name
2-(pyridin-4-ylmethylsulfanyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.02853 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.03581 151.0
[M+Na]+ 281.01775 163.4
[M-H]- 257.02125 156.9
[M+NH4]+ 276.06235 169.5
[M+K]+ 296.99169 156.9
[M+H-H2O]+ 241.02579 144.5
[M+HCOO]- 303.02673 165.4
[M+CH3COO]- 317.04238 164.2
[M+Na-2H]- 279.00320 155.1
[M]+ 258.02798 155.9
[M]- 258.02908 155.9
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

No patent data available for this compound.