CID 493345

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

Structural Information

Molecular Formula
C19H16N2O2S2
SMILES
CSC1=NSC(=C1C#N)C2=CC=C(C=C2)OCCOC3=CC=CC=C3
InChI
InChI=1S/C19H16N2O2S2/c1-24-19-17(13-20)18(25-21-19)14-7-9-16(10-8-14)23-12-11-22-15-5-3-2-4-6-15/h2-10H,11-12H2,1H3
InChIKey
QCTRBEPHKMOYQV-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-[4-(2-phenoxyethoxy)phenyl]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.0653 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.07258 192.0
[M+Na]+ 391.05452 204.0
[M-H]- 367.05802 199.5
[M+NH4]+ 386.09912 204.6
[M+K]+ 407.02846 196.4
[M+H-H2O]+ 351.06256 177.7
[M+HCOO]- 413.06350 202.7
[M+CH3COO]- 427.07915 201.1
[M+Na-2H]- 389.03997 190.3
[M]+ 368.06475 193.0
[M]- 368.06585 193.0
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.