CID 464577

2(1h)-pyridinone, 5-methyl-3-nitro-4-(phenylthio)-

Structural Information

Molecular Formula
C12H10N2O3S
SMILES
CC1=CNC(=O)C(=C1SC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C12H10N2O3S/c1-8-7-13-12(15)10(14(16)17)11(8)18-9-5-3-2-4-6-9/h2-7H,1H3,(H,13,15)
InChIKey
RYOFLAMAIGLWEH-UHFFFAOYSA-N
Compound name
5-methyl-3-nitro-4-phenylsulfanyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

262.0412 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.048476 153.4
[M+Na]+ 285.030418 161.6
[M-H]- 261.033924 158.2
[M+NH4]+ 280.075023 167.7
[M+K]+ 301.004358 152.1
[M+H-H2O]+ 245.038460 150.3
[M+HCOO]- 307.039401 171.8
[M+CH3COO]- 321.055051 185.7
[M+Na-2H]- 283.015866 158.4
[M]+ 262.04065142 152.6
[M]- 262.04174858 152.6
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