CID 482261

2-(methylthio)-1-(4-pyridinyl)ethanone

Structural Information

Molecular Formula
C8H9NOS
SMILES
CSCC(=O)C1=CC=NC=C1
InChI
InChI=1S/C8H9NOS/c1-11-6-8(10)7-2-4-9-5-3-7/h2-5H,6H2,1H3
InChIKey
GNBPAYQJFADJDZ-UHFFFAOYSA-N
Compound name
2-methylsulfanyl-1-pyridin-4-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

167.04048 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.04776 132.3
[M+Na]+ 190.02970 140.5
[M-H]- 166.03320 134.9
[M+NH4]+ 185.07430 152.1
[M+K]+ 206.00364 138.2
[M+H-H2O]+ 150.03774 126.0
[M+HCOO]- 212.03868 150.1
[M+CH3COO]- 226.05433 176.8
[M+Na-2H]- 188.01515 136.5
[M]+ 167.03993 134.7
[M]- 167.04103 134.7
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