CID 493342

Schembl29351590

Structural Information

Molecular Formula
C18H14N2OS2
SMILES
CSC1=NSC(=C1C#N)C2=CC=C(C=C2)OCC3=CC=CC=C3
InChI
InChI=1S/C18H14N2OS2/c1-22-18-16(11-19)17(23-20-18)14-7-9-15(10-8-14)21-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3
InChIKey
PMAHPKDUBAQNBF-UHFFFAOYSA-N
Compound name
3-methylsulfanyl-5-(4-phenylmethoxyphenyl)-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

6714
Patents

338.05475 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.06203 185.7
[M+Na]+ 361.04397 198.5
[M-H]- 337.04747 193.4
[M+NH4]+ 356.08857 199.5
[M+K]+ 377.01791 190.4
[M+H-H2O]+ 321.05201 171.7
[M+HCOO]- 383.05295 196.4
[M+CH3COO]- 397.06860 195.4
[M+Na-2H]- 359.02942 184.0
[M]+ 338.05420 185.2
[M]- 338.05530 185.2
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

patents stripe