CID 16727901

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

Structural Information

Molecular Formula
C10H5ClIN3OS
SMILES
C1=CC(=C(C=C1NC2=C(C(=O)NS2)C#N)Cl)I
InChI
InChI=1S/C10H5ClIN3OS/c11-7-3-5(1-2-8(7)12)14-10-6(4-13)9(16)15-17-10/h1-3,14H,(H,15,16)
InChIKey
ZILIMCNBRJNYHX-UHFFFAOYSA-N
Compound name
5-(3-chloro-4-iodoanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.88867 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.89595 171.3
[M+Na]+ 399.87789 178.0
[M-H]- 375.88139 169.5
[M+NH4]+ 394.92249 182.9
[M+K]+ 415.85183 176.2
[M+H-H2O]+ 359.88593 156.0
[M+HCOO]- 421.88687 178.9
[M+CH3COO]- 435.90252 178.1
[M+Na-2H]- 397.86334 161.1
[M]+ 376.88812 166.5
[M]- 376.88922 166.5
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.