CID 52279

2-(4-chloro-2-butynylthio)benzothiazole

Structural Information

Molecular Formula
C11H8ClNS2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC#CCCl
InChI
InChI=1S/C11H8ClNS2/c12-7-3-4-8-14-11-13-9-5-1-2-6-10(9)15-11/h1-2,5-6H,7-8H2
InChIKey
XGXAIEIOAYNUGM-UHFFFAOYSA-N
Compound name
2-(4-chlorobut-2-ynylsulfanyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.97867 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.98595 142.8
[M+Na]+ 275.96789 156.7
[M+NH4]+ 271.01249 149.8
[M+K]+ 291.94183 143.6
[M-H]- 251.97139 138.2
[M+Na-2H]- 273.95334 146.5
[M]+ 252.97812 144.0
[M]- 252.97922 144.0
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.