CID 493352

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

Structural Information

Molecular Formula
C23H22N2O4S2
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCOC2=CC=C(C=C2)C3=C(C(=NS3)SC)C#N
InChI
InChI=1S/C23H22N2O4S2/c1-3-27-23(26)17-7-11-19(12-8-17)29-14-4-13-28-18-9-5-16(6-10-18)21-20(15-24)22(30-2)25-31-21/h5-12H,3-4,13-14H2,1-2H3
InChIKey
XCMFLQSYAVVNQT-UHFFFAOYSA-N
Compound name
ethyl 4-[3-[4-(4-cyano-3-methylsulfanyl-1,2-thiazol-5-yl)phenoxy]propoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.1021 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.10938 214.0
[M+Na]+ 477.09132 224.0
[M-H]- 453.09482 221.0
[M+NH4]+ 472.13592 223.1
[M+K]+ 493.06526 217.0
[M+H-H2O]+ 437.09936 199.0
[M+HCOO]- 499.10030 222.9
[M+CH3COO]- 513.11595 234.8
[M+Na-2H]- 475.07677 209.7
[M]+ 454.10155 217.5
[M]- 454.10265 217.5
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.