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

10
Patents

179.04048 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.047756 132.8
[M+Na]+ 202.029698 145.9
[M-H]- 178.033204 136.6
[M+NH4]+ 197.074303 155.6
[M+K]+ 218.003638 141.3
[M+H-H2O]+ 162.037740 128.2
[M+HCOO]- 224.038681 152.1
[M+CH3COO]- 238.054331 147.9
[M+Na-2H]- 200.015146 136.9
[M]+ 179.03993142 136.9
[M]- 179.04102858 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