CID 493356

4-isothiazolecarbonitrile, 5-[4-[3-(4-cyanophenoxy)butoxy]phenyl]-3-(methylthio)-

Structural Information

Molecular Formula
C22H19N3O2S2
SMILES
CSC1=NSC(=C1C#N)C2=CC=C(C=C2)OCCCCOC3=CC=C(C=C3)C#N
InChI
InChI=1S/C22H19N3O2S2/c1-28-22-20(15-24)21(29-25-22)17-6-10-19(11-7-17)27-13-3-2-12-26-18-8-4-16(14-23)5-9-18/h4-11H,2-3,12-13H2,1H3
InChIKey
GYBCCWPXZQEJSC-UHFFFAOYSA-N
Compound name
5-[4-[4-(4-cyanophenoxy)butoxy]phenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.09186 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.09914 206.9
[M+Na]+ 444.08108 218.3
[M-H]- 420.08458 212.8
[M+NH4]+ 439.12568 214.8
[M+K]+ 460.05502 211.0
[M+H-H2O]+ 404.08912 190.1
[M+HCOO]- 466.09006 211.6
[M+CH3COO]- 480.10571 211.6
[M+Na-2H]- 442.06653 202.6
[M]+ 421.09131 203.7
[M]- 421.09241 203.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.