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

850
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 129.7
[M+Na]+ 186.03480 141.4
[M-H]- 162.03830 134.2
[M+NH4]+ 181.07940 153.3
[M+K]+ 202.00874 138.0
[M+H-H2O]+ 146.04284 124.4
[M+HCOO]- 208.04378 150.2
[M+CH3COO]- 222.05943 145.0
[M+Na-2H]- 184.02025 135.5
[M]+ 163.04503 134.1
[M]- 163.04613 134.1
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