CID 12381498

29083-17-8

Structural Information

Molecular Formula
C8H7NO4S
SMILES
COC1=CC2=C(C=C1)S(=O)(=O)NC2=O
InChI
InChI=1S/C8H7NO4S/c1-13-5-2-3-7-6(4-5)8(10)9-14(7,11)12/h2-4H,1H3,(H,9,10)
InChIKey
GBYZSABEBYQOOQ-UHFFFAOYSA-N
Compound name
5-methoxy-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

213.00958 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.016856 138.4
[M+Na]+ 235.998798 150.5
[M-H]- 212.002304 141.6
[M+NH4]+ 231.043403 161.0
[M+K]+ 251.972738 147.2
[M+H-H2O]+ 196.006840 134.3
[M+HCOO]- 258.007781 156.0
[M+CH3COO]- 272.023431 178.8
[M+Na-2H]- 233.984246 143.2
[M]+ 213.00903142 142.6
[M]- 213.01012858 142.6
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