CID 493354

4-isothiazolecarbonitrile, 5-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]-3-(methylthio)-

Structural Information

Molecular Formula
C20H15N3O2S2
SMILES
CSC1=NSC(=C1C#N)C2=CC=C(C=C2)OCCOC3=CC=C(C=C3)C#N
InChI
InChI=1S/C20H15N3O2S2/c1-26-20-18(13-22)19(27-23-20)15-4-8-17(9-5-15)25-11-10-24-16-6-2-14(12-21)3-7-16/h2-9H,10-11H2,1H3
InChIKey
GNPQVJDDHPDEBZ-UHFFFAOYSA-N
Compound name
5-[4-[2-(4-cyanophenoxy)ethoxy]phenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.06058 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.06786 202.4
[M+Na]+ 416.04980 214.3
[M-H]- 392.05330 208.5
[M+NH4]+ 411.09440 211.0
[M+K]+ 432.02374 207.3
[M+H-H2O]+ 376.05784 185.8
[M+HCOO]- 438.05878 207.5
[M+CH3COO]- 452.07443 207.6
[M+Na-2H]- 414.03525 198.6
[M]+ 393.06003 198.8
[M]- 393.06113 198.8
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.