CID 481103

(3s)-3-(3-ethylphenyl)-2-methyl-3h-1,2-benzothiazole 1,1-dioxide

Structural Information

Molecular Formula
C16H17NO2S
SMILES
CCC1=CC(=CC=C1)[C@H]2C3=CC=CC=C3S(=O)(=O)N2C
InChI
InChI=1S/C16H17NO2S/c1-3-12-7-6-8-13(11-12)16-14-9-4-5-10-15(14)20(18,19)17(16)2/h4-11,16H,3H2,1-2H3/t16-/m0/s1
InChIKey
QNFMXFGAVGEKTQ-INIZCTEOSA-N
Compound name
(3S)-3-(3-ethylphenyl)-2-methyl-3H-1,2-benzothiazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.098 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10528 163.3
[M+Na]+ 310.08722 174.9
[M-H]- 286.09072 170.8
[M+NH4]+ 305.13182 183.8
[M+K]+ 326.06116 169.6
[M+H-H2O]+ 270.09526 156.9
[M+HCOO]- 332.09620 180.8
[M+CH3COO]- 346.11185 176.4
[M+Na-2H]- 308.07267 165.5
[M]+ 287.09745 167.7
[M]- 287.09855 167.7
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.