CID 510582

2-methyl-3-[3-(trifluoromethyl)phenyl]-3h-1,2-benzothiazole 1,1-dioxide

Structural Information

Molecular Formula
C15H12F3NO2S
SMILES
CN1C(C2=CC=CC=C2S1(=O)=O)C3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C15H12F3NO2S/c1-19-14(10-5-4-6-11(9-10)15(16,17)18)12-7-2-3-8-13(12)22(19,20)21/h2-9,14H,1H3
InChIKey
FFSRDZGAWXOUOU-UHFFFAOYSA-N
Compound name
2-methyl-3-[3-(trifluoromethyl)phenyl]-3H-1,2-benzothiazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.05408 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06136 168.5
[M+Na]+ 350.04330 181.0
[M-H]- 326.04680 172.2
[M+NH4]+ 345.08790 187.3
[M+K]+ 366.01724 175.1
[M+H-H2O]+ 310.05134 160.0
[M+HCOO]- 372.05228 181.6
[M+CH3COO]- 386.06793 203.7
[M+Na-2H]- 348.02875 170.6
[M]+ 327.05353 169.0
[M]- 327.05463 169.0
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.