CID 493344

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

Structural Information

Molecular Formula
C20H18N2OS2
SMILES
CSC1=NSC(=C1C#N)C2=CC=C(C=C2)OCCCC3=CC=CC=C3
InChI
InChI=1S/C20H18N2OS2/c1-24-20-18(14-21)19(25-22-20)16-9-11-17(12-10-16)23-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12H,5,8,13H2,1H3
InChIKey
XMHKXNQHOIKEFH-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.08606 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.09334 192.7
[M+Na]+ 389.07528 204.6
[M-H]- 365.07878 200.0
[M+NH4]+ 384.11988 205.4
[M+K]+ 405.04922 196.2
[M+H-H2O]+ 349.08332 178.4
[M+HCOO]- 411.08426 202.8
[M+CH3COO]- 425.09991 201.6
[M+Na-2H]- 387.06073 190.3
[M]+ 366.08551 192.7
[M]- 366.08661 192.7
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.