CID 5271968

5-phenyl-3-propylsulfanyl-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C13H12N2S2
SMILES
CCCSC1=NSC(=C1C#N)C2=CC=CC=C2
InChI
InChI=1S/C13H12N2S2/c1-2-8-16-13-11(9-14)12(17-15-13)10-6-4-3-5-7-10/h3-7H,2,8H2,1H3
InChIKey
BYYFJCVDFHMZMI-UHFFFAOYSA-N
Compound name
5-phenyl-3-propylsulfanyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.0442 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05148 163.0
[M+Na]+ 283.03342 175.5
[M-H]- 259.03692 168.6
[M+NH4]+ 278.07802 180.0
[M+K]+ 299.00736 169.5
[M+H-H2O]+ 243.04146 150.0
[M+HCOO]- 305.04240 173.6
[M+CH3COO]- 319.05805 174.0
[M+Na-2H]- 281.01887 162.1
[M]+ 260.04365 161.9
[M]- 260.04475 161.9
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.