CID 16727917

5-(4-bromo-3-fluoro-anilino)-3-oxo-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C10H5BrFN3OS
SMILES
C1=CC(=C(C=C1NC2=C(C(=O)NS2)C#N)F)Br
InChI
InChI=1S/C10H5BrFN3OS/c11-7-2-1-5(3-8(7)12)14-10-6(4-13)9(16)15-17-10/h1-3,14H,(H,15,16)
InChIKey
JEVAHNYWVJPEMW-UHFFFAOYSA-N
Compound name
5-(4-bromo-3-fluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.93207 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.93935 153.5
[M+Na]+ 335.92129 169.3
[M-H]- 311.92479 158.1
[M+NH4]+ 330.96589 170.5
[M+K]+ 351.89523 155.3
[M+H-H2O]+ 295.92933 145.2
[M+HCOO]- 357.93027 169.0
[M+CH3COO]- 371.94592 166.1
[M+Na-2H]- 333.90674 156.0
[M]+ 312.93152 165.1
[M]- 312.93262 165.1
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.