CID 3066915

80689-16-3

Structural Information

Molecular Formula
C9H9NO2S
SMILES
CC1=CC(=CC2=C1NC(=O)S2)OC
InChI
InChI=1S/C9H9NO2S/c1-5-3-6(12-2)4-7-8(5)10-9(11)13-7/h3-4H,1-2H3,(H,10,11)
InChIKey
SOZONSXBIDNNRB-UHFFFAOYSA-N
Compound name
6-methoxy-4-methyl-3H-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

195.0354 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.042676 136.4
[M+Na]+ 218.024618 149.2
[M-H]- 194.028124 140.1
[M+NH4]+ 213.069223 158.4
[M+K]+ 233.998558 145.2
[M+H-H2O]+ 178.032660 131.5
[M+HCOO]- 240.033601 155.8
[M+CH3COO]- 254.049251 179.0
[M+Na-2H]- 216.010066 140.6
[M]+ 195.03485142 141.9
[M]- 195.03594858 141.9
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