CID 1521763

Ethanethioic acid, s-(2-(4-pyridinyl)ethyl) ester

Structural Information

Molecular Formula
C9H11NOS
SMILES
CC(=O)SCCC1=CC=NC=C1
InChI
InChI=1S/C9H11NOS/c1-8(11)12-7-4-9-2-5-10-6-3-9/h2-3,5-6H,4,7H2,1H3
InChIKey
SKXOSCYOXNMXIT-UHFFFAOYSA-N
Compound name
S-(2-pyridin-4-ylethyl) ethanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

181.05614 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.063416 137.1
[M+Na]+ 204.045358 144.9
[M-H]- 180.048864 139.5
[M+NH4]+ 199.089963 156.3
[M+K]+ 220.019298 142.3
[M+H-H2O]+ 164.053400 130.6
[M+HCOO]- 226.054341 154.5
[M+CH3COO]- 240.069991 179.1
[M+Na-2H]- 202.030806 140.7
[M]+ 181.05559142 139.7
[M]- 181.05668858 139.7
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

patents stripe