CID 493350

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

Structural Information

Molecular Formula
C21H19N3O4S2
SMILES
CSC1=NSC(=C1C#N)C2=CC=C(C=C2)OCCCCOC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H19N3O4S2/c1-29-21-19(14-22)20(30-23-21)15-4-8-17(9-5-15)27-12-2-3-13-28-18-10-6-16(7-11-18)24(25)26/h4-11H,2-3,12-13H2,1H3
InChIKey
VNUOIGHZJGIWKC-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-[4-[4-(4-nitrophenoxy)butoxy]phenyl]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.0817 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.08898 213.9
[M+Na]+ 464.07092 222.1
[M-H]- 440.07442 220.5
[M+NH4]+ 459.11552 222.1
[M+K]+ 480.04486 211.1
[M+H-H2O]+ 424.07896 202.1
[M+HCOO]- 486.07990 223.8
[M+CH3COO]- 500.09555 228.1
[M+Na-2H]- 462.05637 212.6
[M]+ 441.08115 212.8
[M]- 441.08225 212.8
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.