CID 3009110

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

Structural Information

Molecular Formula
C11H13NO3S
SMILES
CC(CO)(CO)N1C(=O)C2=CC=CC=C2S1
InChI
InChI=1S/C11H13NO3S/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
MPUHENNXBYWTCT-UHFFFAOYSA-N
Compound name
2-(1,3-dihydroxy-2-methylpropan-2-yl)-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.06161 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.06889 151.3
[M+Na]+ 262.05083 162.0
[M-H]- 238.05433 153.1
[M+NH4]+ 257.09543 170.4
[M+K]+ 278.02477 157.6
[M+H-H2O]+ 222.05887 146.5
[M+HCOO]- 284.05981 167.2
[M+CH3COO]- 298.07546 183.8
[M+Na-2H]- 260.03628 155.8
[M]+ 239.06106 156.1
[M]- 239.06216 156.1
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

No patent data available for this compound.