CID 481756

265312-60-5

Structural Information

Molecular Formula
C9H7NO3S
SMILES
CC1=NC2=C(S1)C(=O)C=C(C2=O)OC
InChI
InChI=1S/C9H7NO3S/c1-4-10-7-8(12)6(13-2)3-5(11)9(7)14-4/h3H,1-2H3
InChIKey
WAYQKVSKSDCGSG-UHFFFAOYSA-N
Compound name
5-methoxy-2-methyl-1,3-benzothiazole-4,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

54
Patents

209.01466 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.021936 139.9
[M+Na]+ 232.003878 152.0
[M-H]- 208.007384 144.6
[M+NH4]+ 227.048483 161.8
[M+K]+ 247.977818 149.3
[M+H-H2O]+ 192.011920 135.0
[M+HCOO]- 254.012861 158.3
[M+CH3COO]- 268.028511 184.5
[M+Na-2H]- 229.989326 142.3
[M]+ 209.01411142 145.5
[M]- 209.01520858 145.5
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

patents stripe