CID 12667626

29083-15-6

Structural Information

Molecular Formula
C8H7NO3S
SMILES
CC1=CC2=C(C=C1)S(=O)(=O)NC2=O
InChI
InChI=1S/C8H7NO3S/c1-5-2-3-7-6(4-5)8(10)9-13(7,11)12/h2-4H,1H3,(H,9,10)
InChIKey
BGUKCJHNIOIUTM-UHFFFAOYSA-N
Compound name
5-methyl-1,1-dioxo-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

197.01466 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.02194 135.3
[M+Na]+ 220.00388 147.7
[M-H]- 196.00738 138.6
[M+NH4]+ 215.04848 158.7
[M+K]+ 235.97782 143.8
[M+H-H2O]+ 180.01192 131.4
[M+HCOO]- 242.01286 152.7
[M+CH3COO]- 256.02851 176.7
[M+Na-2H]- 217.98933 139.9
[M]+ 197.01411 138.1
[M]- 197.01521 138.1
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