CID 16727910

5-[4-(2,6-dimethylphenyl)sulfanylanilino]-3-oxo-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C18H15N3OS2
SMILES
CC1=C(C(=CC=C1)C)SC2=CC=C(C=C2)NC3=C(C(=O)NS3)C#N
InChI
InChI=1S/C18H15N3OS2/c1-11-4-3-5-12(2)16(11)23-14-8-6-13(7-9-14)20-18-15(10-19)17(22)21-24-18/h3-9,20H,1-2H3,(H,21,22)
InChIKey
YDBRORKZWRMCFH-UHFFFAOYSA-N
Compound name
5-[4-(2,6-dimethylphenyl)sulfanylanilino]-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.06564 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.07292 191.6
[M+Na]+ 376.05486 204.2
[M-H]- 352.05836 198.4
[M+NH4]+ 371.09946 204.1
[M+K]+ 392.02880 195.2
[M+H-H2O]+ 336.06290 177.9
[M+HCOO]- 398.06384 201.5
[M+CH3COO]- 412.07949 200.4
[M+Na-2H]- 374.04031 189.0
[M]+ 353.06509 188.8
[M]- 353.06619 188.8
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.