CID 16727918

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

Structural Information

Molecular Formula
C10H5BrClN3OS
SMILES
C1=CC(=C(C=C1NC2=C(C(=O)NS2)C#N)Cl)Br
InChI
InChI=1S/C10H5BrClN3OS/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
VRAFKEWGKRBHOU-UHFFFAOYSA-N
Compound name
5-(4-bromo-3-chloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.90253 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.90981 158.4
[M+Na]+ 351.89175 175.4
[M-H]- 327.89525 164.4
[M+NH4]+ 346.93635 175.9
[M+K]+ 367.86569 160.0
[M+H-H2O]+ 311.89979 151.7
[M+HCOO]- 373.90073 170.9
[M+CH3COO]- 387.91638 171.3
[M+Na-2H]- 349.87720 161.1
[M]+ 328.90198 172.6
[M]- 328.90308 172.6
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.