CID 7227

2,5-dimethylbenzothiazole

Structural Information

Molecular Formula
C9H9NS
SMILES
CC1=CC2=C(C=C1)SC(=N2)C
InChI
InChI=1S/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3
InChIKey
XHANCLXYCNTZMM-UHFFFAOYSA-N
Compound name
2,5-dimethyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1092
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 130.8
[M+Na]+ 186.03480 145.7
[M+NH4]+ 181.07940 141.7
[M+K]+ 202.00874 137.7
[M-H]- 162.03830 134.2
[M+Na-2H]- 184.02025 138.2
[M]+ 163.04503 134.6
[M]- 163.04613 134.6
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