CID 510601

2-tert-butyl-3-phenyl-3h-1,2-benzothiazole 1,1-dioxide

Structural Information

Molecular Formula
C17H19NO2S
SMILES
CC(C)(C)N1C(C2=CC=CC=C2S1(=O)=O)C3=CC=CC=C3
InChI
InChI=1S/C17H19NO2S/c1-17(2,3)18-16(13-9-5-4-6-10-13)14-11-7-8-12-15(14)21(18,19)20/h4-12,16H,1-3H3
InChIKey
QHLAKMSZACMQQR-UHFFFAOYSA-N
Compound name
2-tert-butyl-3-phenyl-3H-1,2-benzothiazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.11365 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.12093 169.9
[M+Na]+ 324.10287 180.6
[M-H]- 300.10637 177.1
[M+NH4]+ 319.14747 189.7
[M+K]+ 340.07681 175.6
[M+H-H2O]+ 284.11091 163.7
[M+HCOO]- 346.11185 185.5
[M+CH3COO]- 360.12750 200.4
[M+Na-2H]- 322.08832 173.2
[M]+ 301.11310 173.7
[M]- 301.11420 173.7
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.