CID 5271971

Ethyl 2-(4-cyano-5-phenyl-isothiazol-3-yl)sulfanylacetate

Structural Information

Molecular Formula
C14H12N2O2S2
SMILES
CCOC(=O)CSC1=NSC(=C1C#N)C2=CC=CC=C2
InChI
InChI=1S/C14H12N2O2S2/c1-2-18-12(17)9-19-14-11(8-15)13(20-16-14)10-6-4-3-5-7-10/h3-7H,2,9H2,1H3
InChIKey
MDDLRZGLXFMCEI-UHFFFAOYSA-N
Compound name
ethyl 2-[(4-cyano-5-phenyl-1,2-thiazol-3-yl)sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.03403 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.04131 175.4
[M+Na]+ 327.02325 186.7
[M-H]- 303.02675 180.7
[M+NH4]+ 322.06785 190.3
[M+K]+ 342.99719 181.4
[M+H-H2O]+ 287.03129 162.0
[M+HCOO]- 349.03223 185.2
[M+CH3COO]- 363.04788 209.7
[M+Na-2H]- 325.00870 173.3
[M]+ 304.03348 175.6
[M]- 304.03458 175.6
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.