CID 493355

4-isothiazolecarbonitrile, 5-[4-[3-(4-cyanophenoxy)propoxy]phenyl]-3-(methylthio)-

Structural Information

Molecular Formula
C21H17N3O2S2
SMILES
CSC1=NSC(=C1C#N)C2=CC=C(C=C2)OCCCOC3=CC=C(C=C3)C#N
InChI
InChI=1S/C21H17N3O2S2/c1-27-21-19(14-23)20(28-24-21)16-5-9-18(10-6-16)26-12-2-11-25-17-7-3-15(13-22)4-8-17/h3-10H,2,11-12H2,1H3
InChIKey
UJMHEWLQUJHYKI-UHFFFAOYSA-N
Compound name
5-[4-[3-(4-cyanophenoxy)propoxy]phenyl]-3-methylsulfanyl-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

407.07623 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.08351 204.6
[M+Na]+ 430.06545 216.3
[M-H]- 406.06895 210.7
[M+NH4]+ 425.11005 212.9
[M+K]+ 446.03939 209.1
[M+H-H2O]+ 390.07349 188.0
[M+HCOO]- 452.07443 209.5
[M+CH3COO]- 466.09008 209.6
[M+Na-2H]- 428.05090 200.6
[M]+ 407.07568 201.2
[M]- 407.07678 201.2
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.