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

1
Patents

181.05614 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.06342 137.1
[M+Na]+ 204.04536 144.9
[M-H]- 180.04886 139.5
[M+NH4]+ 199.08996 156.3
[M+K]+ 220.01930 142.3
[M+H-H2O]+ 164.05340 130.6
[M+HCOO]- 226.05434 154.5
[M+CH3COO]- 240.06999 179.1
[M+Na-2H]- 202.03081 140.7
[M]+ 181.05559 139.7
[M]- 181.05669 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