CID 2726558

5-(4-chloroanilino)-3-oxo-4-isothiazolecarbonitrile

Structural Information

Molecular Formula
C10H6ClN3OS
SMILES
C1=CC(=CC=C1NC2=C(C(=O)NS2)C#N)Cl
InChI
InChI=1S/C10H6ClN3OS/c11-6-1-3-7(4-2-6)13-10-8(5-12)9(15)14-16-10/h1-4,13H,(H,14,15)
InChIKey
FTFJWXKUFGYKLO-UHFFFAOYSA-N
Compound name
5-(4-chloroanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

15
Patents

250.992 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.99928 159.6
[M+Na]+ 273.98122 172.6
[M-H]- 249.98472 164.0
[M+NH4]+ 269.02582 176.1
[M+K]+ 289.95516 165.5
[M+H-H2O]+ 233.98926 147.1
[M+HCOO]- 295.99020 171.6
[M+CH3COO]- 310.00585 170.6
[M+Na-2H]- 271.96667 160.7
[M]+ 250.99145 156.6
[M]- 250.99255 156.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe