CID 480283

2-butyl-5-(trifluoromethyl)-1,2-benzothiazol-3-one

Structural Information

Molecular Formula
C12H12F3NOS
SMILES
CCCCN1C(=O)C2=C(S1)C=CC(=C2)C(F)(F)F
InChI
InChI=1S/C12H12F3NOS/c1-2-3-6-16-11(17)9-7-8(12(13,14)15)4-5-10(9)18-16/h4-5,7H,2-3,6H2,1H3
InChIKey
DKOZDRVAQMTKIU-UHFFFAOYSA-N
Compound name
2-butyl-5-(trifluoromethyl)-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.05917 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.06645 155.3
[M+Na]+ 298.04839 167.7
[M-H]- 274.05189 155.8
[M+NH4]+ 293.09299 174.6
[M+K]+ 314.02233 162.5
[M+H-H2O]+ 258.05643 147.2
[M+HCOO]- 320.05737 170.2
[M+CH3COO]- 334.07302 196.4
[M+Na-2H]- 296.03384 157.3
[M]+ 275.05862 158.3
[M]- 275.05972 158.3
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.