CID 5271847

5-(4-tert-butoxyphenyl)-3-methylsulfanyl-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C15H16N2OS2
SMILES
CC(C)(C)OC1=CC=C(C=C1)C2=C(C(=NS2)SC)C#N
InChI
InChI=1S/C15H16N2OS2/c1-15(2,3)18-11-7-5-10(6-8-11)13-12(9-16)14(19-4)17-20-13/h5-8H,1-4H3
InChIKey
WEKMZRGHAOEFCA-UHFFFAOYSA-N
Compound name
5-[4-[(2-methylpropan-2-yl)oxy]phenyl]-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

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07768 179.0
[M+Na]+ 327.05962 191.1
[M-H]- 303.06312 184.8
[M+NH4]+ 322.10422 194.6
[M+K]+ 343.03356 185.9
[M+H-H2O]+ 287.06766 166.1
[M+HCOO]- 349.06860 187.8
[M+CH3COO]- 363.08425 211.9
[M+Na-2H]- 325.04507 177.3
[M]+ 304.06985 179.4
[M]- 304.07095 179.4
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.