CID 16727914

5-(4-bromo-3,5-difluoro-anilino)-3-oxo-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C10H4BrF2N3OS
SMILES
C1=C(C=C(C(=C1F)Br)F)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C10H4BrF2N3OS/c11-8-6(12)1-4(2-7(8)13)15-10-5(3-14)9(17)16-18-10/h1-2,15H,(H,16,17)
InChIKey
NZZWITCIRGWEBY-UHFFFAOYSA-N
Compound name
5-(4-bromo-3,5-difluoroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

330.92264 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.92992 154.8
[M+Na]+ 353.91186 171.1
[M-H]- 329.91536 158.4
[M+NH4]+ 348.95646 171.2
[M+K]+ 369.88580 156.9
[M+H-H2O]+ 313.91990 145.8
[M+HCOO]- 375.92084 169.4
[M+CH3COO]- 389.93649 211.3
[M+Na-2H]- 351.89731 156.3
[M]+ 330.92209 165.8
[M]- 330.92319 165.8
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

patents stripe