CID 59186

101952-74-3

Structural Information

Molecular Formula
C14H14N2O2S
SMILES
C1=CC(=CN=C1)CSCCOC(=O)C2=CN=CC=C2
InChI
InChI=1S/C14H14N2O2S/c17-14(13-4-2-6-16-10-13)18-7-8-19-11-12-3-1-5-15-9-12/h1-6,9-10H,7-8,11H2
InChIKey
TWRHWXDYSHWBEW-UHFFFAOYSA-N
Compound name
2-(pyridin-3-ylmethylsulfanyl)ethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.0776 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.08488 160.7
[M+Na]+ 297.06682 167.7
[M-H]- 273.07032 164.3
[M+NH4]+ 292.11142 174.2
[M+K]+ 313.04076 163.3
[M+H-H2O]+ 257.07486 151.6
[M+HCOO]- 319.07580 177.1
[M+CH3COO]- 333.09145 194.5
[M+Na-2H]- 295.05227 164.7
[M]+ 274.07705 164.2
[M]- 274.07815 164.2
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.