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]+ 260.04881 164.8
[M+Na]+ 282.03075 175.9
[M-H]- 258.03425 169.0
[M+NH4]+ 277.07535 179.9
[M+K]+ 298.00469 170.5
[M+H-H2O]+ 242.03879 151.1
[M+HCOO]- 304.03973 179.7
[M+CH3COO]- 318.05538 203.8
[M+Na-2H]- 280.01620 164.5
[M]+ 259.04098 160.7
[M]- 259.04208 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.