CID 510612

2,3,5-trimethyl-3-phenyl-1,2-benzothiazole 1,1-dioxide

Structural Information

Molecular Formula
C16H17NO2S
SMILES
CC1=CC2=C(C=C1)S(=O)(=O)N(C2(C)C3=CC=CC=C3)C
InChI
InChI=1S/C16H17NO2S/c1-12-9-10-15-14(11-12)16(2,17(3)20(15,18)19)13-7-5-4-6-8-13/h4-11H,1-3H3
InChIKey
YLHGMRSUHZSNCB-UHFFFAOYSA-N
Compound name
2,3,5-trimethyl-3-phenyl-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

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.10528 161.4
[M+Na]+ 310.08722 174.0
[M-H]- 286.09072 169.2
[M+NH4]+ 305.13182 183.9
[M+K]+ 326.06116 169.0
[M+H-H2O]+ 270.09526 155.5
[M+HCOO]- 332.09620 178.9
[M+CH3COO]- 346.11185 175.1
[M+Na-2H]- 308.07267 165.2
[M]+ 287.09745 166.4
[M]- 287.09855 166.4
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.