CID 3009109

2-(2-hydroxy-1-methyl-ethyl)-1,2-benzothiazol-3-one

Structural Information

Molecular Formula
C10H11NO2S
SMILES
CC(CO)N1C(=O)C2=CC=CC=C2S1
InChI
InChI=1S/C10H11NO2S/c1-7(6-12)11-10(13)8-4-2-3-5-9(8)14-11/h2-5,7,12H,6H2,1H3
InChIKey
IVUCJITZOJFVKP-UHFFFAOYSA-N
Compound name
2-(1-hydroxypropan-2-yl)-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.05106 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.05834 141.7
[M+Na]+ 232.04028 152.8
[M-H]- 208.04378 144.9
[M+NH4]+ 227.08488 162.7
[M+K]+ 248.01422 149.1
[M+H-H2O]+ 192.04832 136.5
[M+HCOO]- 254.04926 159.8
[M+CH3COO]- 268.06491 181.7
[M+Na-2H]- 230.02573 144.9
[M]+ 209.05051 146.5
[M]- 209.05161 146.5
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

No patent data available for this compound.