CID 464578

172469-80-6

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₃S

SMILES

CC1=CC(=CC=C1)SC2=C(C(=O)NC=C2C)[N+](=O)[O-]

InChI

InChI=1S/C13H12N2O3S/c1-8-4-3-5-10(6-8)19-12-9(2)7-14-13(16)11(12)15(17)18/h3-7H,1-2H3,(H,14,16)

InChIKey

YSMQDOIOUVYOKJ-UHFFFAOYSA-N

Compound name

5-methyl-4-(3-methylphenyl)sulfanyl-3-nitro-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 276.05685 Da
Monoisotopic Mass: 2.3
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]+	277.06413	157.8
[M+Na]+	299.04607	166.3
[M-H]-	275.04957	162.8
[M+NH4]+	294.09067	171.8
[M+K]+	315.02001	156.7
[M+H-H2O]+	259.05411	154.6
[M+HCOO]-	321.05505	175.8
[M+CH3COO]-	335.07070	189.9
[M+Na-2H]-	297.03152	161.7
[M]+	276.05630	157.7
[M]-	276.05740	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe