CID 2745169

Ethyl 5-cyano-6-(methylsulfanyl)-2-phenylnicotinate

Structural Information

Molecular Formula
C16H14N2O2S
SMILES
CCOC(=O)C1=C(N=C(C(=C1)C#N)SC)C2=CC=CC=C2
InChI
InChI=1S/C16H14N2O2S/c1-3-20-16(19)13-9-12(10-17)15(21-2)18-14(13)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3
InChIKey
VTQCUDKZSNSMTR-UHFFFAOYSA-N
Compound name
ethyl 5-cyano-6-methylsulfanyl-2-phenylpyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

2
Patents

298.0776 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.084876 172.0
[M+Na]+ 321.066818 182.7
[M-H]- 297.070324 176.9
[M+NH4]+ 316.111423 185.1
[M+K]+ 337.040758 177.4
[M+H-H2O]+ 281.074860 157.5
[M+HCOO]- 343.075801 185.5
[M+CH3COO]- 357.091451 212.3
[M+Na-2H]- 319.052266 172.4
[M]+ 298.07705142 171.2
[M]- 298.07814858 171.2
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