CID 464594

172469-98-6

Structural Information

Molecular Formula

C₁₅H₁₆N₂O₂S

SMILES

CC1=CC(=CC(=C1)SC2=C(C(=O)NC=C2C)NC=O)C

InChI

InChI=1S/C15H16N2O2S/c1-9-4-10(2)6-12(5-9)20-14-11(3)7-16-15(19)13(14)17-8-18/h4-8H,1-3H3,(H,16,19)(H,17,18)

InChIKey

DCUMCZQMAWAERZ-UHFFFAOYSA-N

Compound name

N-[4-(3,5-dimethylphenyl)sulfanyl-5-methyl-2-oxo-1H-pyridin-3-yl]formamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 6
Patents: 288.09326 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	289.10054	164.2
[M+Na]+	311.08248	174.1
[M-H]-	287.08598	169.3
[M+NH4]+	306.12708	178.8
[M+K]+	327.05642	167.6
[M+H-H2O]+	271.09052	156.5
[M+HCOO]-	333.09146	181.9
[M+CH3COO]-	347.10711	202.3
[M+Na-2H]-	309.06793	165.3
[M]+	288.09271	167.1
[M]-	288.09381	167.1

Literature stripe

literature stripe

Patent stripe

patents stripe