CID 510606

2-methyl-3-phenyl-3-(trifluoromethyl)-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(15(16,17)18,11-7-3-2-4-8-11)12-9-5-6-10-13(12)22(19,20)21/h2-10H,1H3
InChIKey
KFDLGYIVLWNZBX-UHFFFAOYSA-N
Compound name
2-methyl-3-phenyl-3-(trifluoromethyl)-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

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06136 167.8
[M+Na]+ 350.04330 180.5
[M-H]- 326.04680 171.5
[M+NH4]+ 345.08790 188.3
[M+K]+ 366.01724 174.9
[M+H-H2O]+ 310.05134 159.5
[M+HCOO]- 372.05228 181.0
[M+CH3COO]- 386.06793 202.2
[M+Na-2H]- 348.02875 172.1
[M]+ 327.05353 168.4
[M]- 327.05463 168.4
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.