CID 493346

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

Structural Information

Molecular Formula
C20H18N2O2S2
SMILES
CSC1=NSC(=C1C#N)C2=CC=C(C=C2)OCCCOC3=CC=CC=C3
InChI
InChI=1S/C20H18N2O2S2/c1-25-20-18(14-21)19(26-22-20)15-8-10-17(11-9-15)24-13-5-12-23-16-6-3-2-4-7-16/h2-4,6-11H,5,12-13H2,1H3
InChIKey
HNAAPHMYLOITFC-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.08096 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.08824 195.5
[M+Na]+ 405.07018 207.1
[M-H]- 381.07368 202.8
[M+NH4]+ 400.11478 207.6
[M+K]+ 421.04412 199.3
[M+H-H2O]+ 365.07822 181.0
[M+HCOO]- 427.07916 205.8
[M+CH3COO]- 441.09481 204.2
[M+Na-2H]- 403.05563 193.4
[M]+ 382.08041 196.7
[M]- 382.08151 196.7
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.