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]+ 196.00629 135.9
[M+Na]+ 217.98823 147.5
[M-H]- 193.99173 140.3
[M+NH4]+ 213.03283 158.0
[M+K]+ 233.96217 145.1
[M+H-H2O]+ 177.99627 130.9
[M+HCOO]- 239.99721 154.7
[M+CH3COO]- 254.01286 180.3
[M+Na-2H]- 215.97368 139.3
[M]+ 194.99846 140.7
[M]- 194.99956 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.