CID 76253

2,6-dimethylbenzothiazole

Structural Information

Molecular Formula
C9H9NS
SMILES
CC1=CC2=C(C=C1)N=C(S2)C
InChI
InChI=1S/C9H9NS/c1-6-3-4-8-9(5-6)11-7(2)10-8/h3-5H,1-2H3
InChIKey
JEKCSLMWKCKDCC-UHFFFAOYSA-N
Compound name
2,6-dimethyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

813
Patents

163.04558 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05286 129.4
[M+Na]+ 186.03480 142.0
[M-H]- 162.03830 134.2
[M+NH4]+ 181.07940 153.3
[M+K]+ 202.00874 138.5
[M+H-H2O]+ 146.04284 124.3
[M+HCOO]- 208.04378 149.8
[M+CH3COO]- 222.05943 145.0
[M+Na-2H]- 184.02025 134.5
[M]+ 163.04503 134.2
[M]- 163.04613 134.2
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