CID 487014

3-amino-4-benzylsulfanyl-5-methyl-1h-pyridin-2-one

Structural Information

Molecular Formula
C13H14N2OS
SMILES
CC1=CNC(=O)C(=C1SCC2=CC=CC=C2)N
InChI
InChI=1S/C13H14N2OS/c1-9-7-15-13(16)11(14)12(9)17-8-10-5-3-2-4-6-10/h2-7H,8,14H2,1H3,(H,15,16)
InChIKey
LDSCHQSYUOWLRQ-UHFFFAOYSA-N
Compound name
3-amino-4-benzylsulfanyl-5-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.08269 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.08997 153.1
[M+Na]+ 269.07191 162.3
[M-H]- 245.07541 157.3
[M+NH4]+ 264.11651 168.9
[M+K]+ 285.04585 155.8
[M+H-H2O]+ 229.07995 145.7
[M+HCOO]- 291.08089 170.6
[M+CH3COO]- 305.09654 191.8
[M+Na-2H]- 267.05736 155.6
[M]+ 246.08214 152.9
[M]- 246.08324 152.9
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.