CID 493349

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

Structural Information

Molecular Formula
C20H17N3O4S2
SMILES
CSC1=NSC(=C1C#N)C2=CC=C(C=C2)OCCCOC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H17N3O4S2/c1-28-20-18(13-21)19(29-22-20)14-3-7-16(8-4-14)26-11-2-12-27-17-9-5-15(6-10-17)23(24)25/h3-10H,2,11-12H2,1H3
InChIKey
TXMGEXQKEOFHSM-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-[4-[3-(4-nitrophenoxy)propoxy]phenyl]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.06604 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.07332 210.3
[M+Na]+ 450.05526 218.9
[M-H]- 426.05876 217.1
[M+NH4]+ 445.09986 219.0
[M+K]+ 466.02920 208.2
[M+H-H2O]+ 410.06330 198.7
[M+HCOO]- 472.06424 220.6
[M+CH3COO]- 486.07989 225.6
[M+Na-2H]- 448.04071 209.3
[M]+ 427.06549 208.9
[M]- 427.06659 208.9
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.