CID 10976107

34989-82-7

Structural Information

Molecular Formula
C8H7NO2S
SMILES
CC1=NS(=O)(=O)C2=CC=CC=C12
InChI
InChI=1S/C8H7NO2S/c1-6-7-4-2-3-5-8(7)12(10,11)9-6/h2-5H,1H3
InChIKey
KBNUKJSZKJGXGU-UHFFFAOYSA-N
Compound name
3-methyl-1,2-benzothiazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

445
Patents

181.01974 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.02702 134.7
[M+Na]+ 204.00896 148.1
[M+NH4]+ 199.05356 145.4
[M+K]+ 219.98290 139.6
[M-H]- 180.01246 136.3
[M+Na-2H]- 201.99441 142.0
[M]+ 181.01919 137.7
[M]- 181.02029 137.7
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

patents stripe