CID 493351

Ethyl 4-[2-[4-(4-cyano-3-methylsulfanyl-isothiazol-5-yl)phenoxy]ethoxy]benzoate

Structural Information

Molecular Formula
C22H20N2O4S2
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCOC2=CC=C(C=C2)C3=C(C(=NS3)SC)C#N
InChI
InChI=1S/C22H20N2O4S2/c1-3-26-22(25)16-6-10-18(11-7-16)28-13-12-27-17-8-4-15(5-9-17)20-19(14-23)21(29-2)24-30-20/h4-11H,3,12-13H2,1-2H3
InChIKey
GHMAGZVRIGWLNJ-UHFFFAOYSA-N
Compound name
ethyl 4-[2-[4-(4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl)phenoxy]ethoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.08646 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.09374 210.6
[M+Na]+ 463.07568 221.0
[M-H]- 439.07918 217.8
[M+NH4]+ 458.12028 220.2
[M+K]+ 479.04962 214.2
[M+H-H2O]+ 423.08372 195.8
[M+HCOO]- 485.08466 219.7
[M+CH3COO]- 499.10031 232.3
[M+Na-2H]- 461.06113 206.7
[M]+ 440.08591 213.8
[M]- 440.08701 213.8
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.