CID 16727879

5-(3-acetylanilino)-3-oxo-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C12H9N3O2S
SMILES
CC(=O)C1=CC(=CC=C1)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C12H9N3O2S/c1-7(16)8-3-2-4-9(5-8)14-12-10(6-13)11(17)15-18-12/h2-5,14H,1H3,(H,15,17)
InChIKey
BRQIUIPVZSNIFF-UHFFFAOYSA-N
Compound name
5-(3-acetylanilino)-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.04153 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.048806 164.8
[M+Na]+ 282.030748 175.9
[M-H]- 258.034254 169.0
[M+NH4]+ 277.075353 179.9
[M+K]+ 298.004688 170.5
[M+H-H2O]+ 242.038790 151.1
[M+HCOO]- 304.039731 179.7
[M+CH3COO]- 318.055381 203.8
[M+Na-2H]- 280.016196 164.5
[M]+ 259.04098142 160.7
[M]- 259.04207858 160.7
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.