CID 481755

6-methoxybenzothiazole-4,7-dione

Structural Information

Molecular Formula
C8H5NO3S
SMILES
COC1=CC(=O)C2=C(C1=O)SC=N2
InChI
InChI=1S/C8H5NO3S/c1-12-5-2-4(10)6-8(7(5)11)13-3-9-6/h2-3H,1H3
InChIKey
HABHDFMCOYESFF-UHFFFAOYSA-N
Compound name
6-methoxy-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

194.99901 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.006286 135.9
[M+Na]+ 217.988228 147.5
[M-H]- 193.991734 140.3
[M+NH4]+ 213.032833 158.0
[M+K]+ 233.962168 145.1
[M+H-H2O]+ 177.996270 130.9
[M+HCOO]- 239.997211 154.7
[M+CH3COO]- 254.012861 180.3
[M+Na-2H]- 215.973676 139.3
[M]+ 194.99846142 140.7
[M]- 194.99955858 140.7
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

No patent data available for this compound.