CID 79765

2,5,6-trimethylbenzothiazole

Structural Information

Molecular Formula
C10H11NS
SMILES
CC1=CC2=C(C=C1C)SC(=N2)C
InChI
InChI=1S/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3
InChIKey
ZZLZXZFVVOXVRG-UHFFFAOYSA-N
Compound name
2,5,6-trimethyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

183
Patents

177.06122 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.068496 133.6
[M+Na]+ 200.050438 146.6
[M-H]- 176.053944 138.6
[M+NH4]+ 195.095043 157.3
[M+K]+ 216.024378 142.9
[M+H-H2O]+ 160.058480 128.6
[M+HCOO]- 222.059421 153.7
[M+CH3COO]- 236.075071 149.1
[M+Na-2H]- 198.035886 137.5
[M]+ 177.06067142 139.1
[M]- 177.06176858 139.1
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