CID 3062284

4,6-dimethyl-2(3h)-benzothiazolone

Structural Information

Molecular Formula
C9H9NOS
SMILES
CC1=CC(=C2C(=C1)SC(=O)N2)C
InChI
InChI=1S/C9H9NOS/c1-5-3-6(2)8-7(4-5)12-9(11)10-8/h3-4H,1-2H3,(H,10,11)
InChIKey
LYSKATDZHMEORB-UHFFFAOYSA-N
Compound name
4,6-dimethyl-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

179.04048 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.04776 132.8
[M+Na]+ 202.02970 145.9
[M-H]- 178.03320 136.6
[M+NH4]+ 197.07430 155.6
[M+K]+ 218.00364 141.3
[M+H-H2O]+ 162.03774 128.2
[M+HCOO]- 224.03868 152.1
[M+CH3COO]- 238.05433 147.9
[M+Na-2H]- 200.01515 136.9
[M]+ 179.03993 136.9
[M]- 179.04103 136.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe