CID 16727907

Schembl5941041

Structural Information

Molecular Formula
C17H11N3O2S
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)NC3=C(C(=O)NS3)C#N
InChI
InChI=1S/C17H11N3O2S/c18-10-14-16(22)20-23-17(14)19-13-8-6-12(7-9-13)15(21)11-4-2-1-3-5-11/h1-9,19H,(H,20,22)
InChIKey
BNFAPNOLQVJZGG-UHFFFAOYSA-N
Compound name
5-(4-benzoylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

321.0572 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.06448 184.3
[M+Na]+ 344.04642 195.1
[M-H]- 320.04992 190.4
[M+NH4]+ 339.09102 196.6
[M+K]+ 360.02036 187.1
[M+H-H2O]+ 304.05446 169.4
[M+HCOO]- 366.05540 198.9
[M+CH3COO]- 380.07105 193.2
[M+Na-2H]- 342.03187 183.6
[M]+ 321.05665 179.4
[M]- 321.05775 179.4
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.