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

Adduct m/z Predicted CCS (Ų)
[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
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.