CID 493348

3-methylsulfanyl-5-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C19H15N3O4S2
SMILES
CSC1=NSC(=C1C#N)C2=CC=C(C=C2)OCCOC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H15N3O4S2/c1-27-19-17(12-20)18(28-21-19)13-2-6-15(7-3-13)25-10-11-26-16-8-4-14(5-9-16)22(23)24/h2-9H,10-11H2,1H3
InChIKey
LPVLRFCFGUCQAL-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.05038 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.05766 206.7
[M+Na]+ 436.03960 215.8
[M-H]- 412.04310 213.7
[M+NH4]+ 431.08420 215.9
[M+K]+ 452.01354 205.2
[M+H-H2O]+ 396.04764 195.3
[M+HCOO]- 458.04858 217.3
[M+CH3COO]- 472.06423 223.0
[M+Na-2H]- 434.02505 206.1
[M]+ 413.04983 205.1
[M]- 413.05093 205.1
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.