CID 59171

2-((diphenylmethyl)thio)ethyl nicotinate

Structural Information

Molecular Formula
C21H19NO2S
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)SCCOC(=O)C3=CN=CC=C3
InChI
InChI=1S/C21H19NO2S/c23-21(19-12-7-13-22-16-19)24-14-15-25-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-13,16,20H,14-15H2
InChIKey
GWKVFEMBJSLBIQ-UHFFFAOYSA-N
Compound name
2-benzhydrylsulfanylethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.11365 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.12093 182.6
[M+Na]+ 372.10287 187.4
[M-H]- 348.10637 189.9
[M+NH4]+ 367.14747 193.6
[M+K]+ 388.07681 181.7
[M+H-H2O]+ 332.11091 172.5
[M+HCOO]- 394.11185 198.2
[M+CH3COO]- 408.12750 191.9
[M+Na-2H]- 370.08832 184.6
[M]+ 349.11310 184.7
[M]- 349.11420 184.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.