CID 638567

2-ethyl-1,3-benzothiazole

Structural Information

Molecular Formula
C9H9NS
SMILES
CCC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C9H9NS/c1-2-9-10-7-5-3-4-6-8(7)11-9/h3-6H,2H2,1H3
InChIKey
CVULGJIRGZVJHQ-UHFFFAOYSA-N
Compound name
2-ethyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

774
Patents

163.04558 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05286 130.6
[M+Na]+ 186.03480 145.2
[M+NH4]+ 181.07940 141.5
[M+K]+ 202.00874 136.9
[M-H]- 162.03830 134.0
[M+Na-2H]- 184.02025 138.3
[M]+ 163.04503 134.3
[M]- 163.04613 134.3
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