CID 3009118

2-[2-hydroxy-1-(hydroxymethyl)-1-methyl-ethyl]-1,2-benzothiazole-3-thione

Structural Information

Molecular Formula
C11H13NO2S2
SMILES
CC(CO)(CO)N1C(=S)C2=CC=CC=C2S1
InChI
InChI=1S/C11H13NO2S2/c1-11(6-13,7-14)12-10(15)8-4-2-3-5-9(8)16-12/h2-5,13-14H,6-7H2,1H3
InChIKey
DFJDSEYHIMPMDL-UHFFFAOYSA-N
Compound name
2-(1,3-dihydroxy-2-methylpropan-2-yl)-1,2-benzothiazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.03877 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.04605 154.0
[M+Na]+ 278.02799 164.9
[M-H]- 254.03149 155.3
[M+NH4]+ 273.07259 172.7
[M+K]+ 294.00193 158.7
[M+H-H2O]+ 238.03603 149.6
[M+HCOO]- 300.03697 164.2
[M+CH3COO]- 314.05262 186.5
[M+Na-2H]- 276.01344 156.4
[M]+ 255.03822 158.3
[M]- 255.03932 158.3
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.