CID 645746

3507-41-3

Structural Information

Molecular Formula
C8H6ClNS2
SMILES
CSC1=NC2=C(S1)C=CC(=C2)Cl
InChI
InChI=1S/C8H6ClNS2/c1-11-8-10-6-4-5(9)2-3-7(6)12-8/h2-4H,1H3
InChIKey
YINRVZUJQJFNES-UHFFFAOYSA-N
Compound name
5-chloro-2-methylsulfanyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

96
Patents

214.96301 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.97029 137.2
[M+Na]+ 237.95223 151.0
[M-H]- 213.95573 141.9
[M+NH4]+ 232.99683 160.1
[M+K]+ 253.92617 145.2
[M+H-H2O]+ 197.96027 133.4
[M+HCOO]- 259.96121 147.7
[M+CH3COO]- 273.97686 151.9
[M+Na-2H]- 235.93768 140.0
[M]+ 214.96246 144.2
[M]- 214.96356 144.2
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

patents stripe