CID 512983

5-(4-butoxyphenyl)-3-(methylthio)isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C15H16N2OS2
SMILES
CCCCOC1=CC=C(C=C1)C2=C(C(=NS2)SC)C#N
InChI
InChI=1S/C15H16N2OS2/c1-3-4-9-18-12-7-5-11(6-8-12)14-13(10-16)15(19-2)17-20-14/h5-8H,3-4,9H2,1-2H3
InChIKey
JOXMCMJOUSDBQP-UHFFFAOYSA-N
Compound name
5-(4-butoxyphenyl)-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.0704 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07768 173.1
[M+Na]+ 327.05962 185.1
[M-H]- 303.06312 178.7
[M+NH4]+ 322.10422 188.6
[M+K]+ 343.03356 179.3
[M+H-H2O]+ 287.06766 159.9
[M+HCOO]- 349.06860 183.3
[M+CH3COO]- 363.08425 212.1
[M+Na-2H]- 325.04507 171.0
[M]+ 304.06985 174.1
[M]- 304.07095 174.1
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.