CID 16727924

5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C11H5BrF3N3OS
SMILES
C1=CC(=C(C=C1NC2=C(C(=O)NS2)C#N)C(F)(F)F)Br
InChI
InChI=1S/C11H5BrF3N3OS/c12-8-2-1-5(3-7(8)11(13,14)15)17-10-6(4-16)9(19)18-20-10/h1-3,17H,(H,18,19)
InChIKey
PGAHMTNUTNFXGH-UHFFFAOYSA-N
Compound name
5-[4-bromo-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.9289 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.93618 165.7
[M+Na]+ 385.91812 181.0
[M-H]- 361.92162 167.8
[M+NH4]+ 380.96272 180.7
[M+K]+ 401.89206 166.8
[M+H-H2O]+ 345.92616 155.9
[M+HCOO]- 407.92710 177.8
[M+CH3COO]- 421.94275 214.8
[M+Na-2H]- 383.90357 167.2
[M]+ 362.92835 175.0
[M]- 362.92945 175.0
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.