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 158.8
[M+Na]+ 275.96789 173.8
[M-H]- 251.97139 162.0
[M+NH4]+ 271.01249 178.0
[M+K]+ 291.94183 165.8
[M+H-H2O]+ 235.97593 148.5
[M+HCOO]- 297.97687 164.0
[M+CH3COO]- 311.99252 170.3
[M+Na-2H]- 273.95334 159.7
[M]+ 252.97812 160.0
[M]- 252.97922 160.0
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.