CID 464576

Curie pyridinone

Structural Information

Molecular Formula
C16H18N2O3S
SMILES
CCC1=C(NC(=O)C(=C1SC2=CC(=CC(=C2)C)C)[N+](=O)[O-])C
InChI
InChI=1S/C16H18N2O3S/c1-5-13-11(4)17-16(19)14(18(20)21)15(13)22-12-7-9(2)6-10(3)8-12/h6-8H,5H2,1-4H3,(H,17,19)
InChIKey
HRXHKHXJYOIYON-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenyl)sulfanyl-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

318.10382 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11110 170.8
[M+Na]+ 341.09304 179.7
[M-H]- 317.09654 176.0
[M+NH4]+ 336.13764 183.7
[M+K]+ 357.06698 169.5
[M+H-H2O]+ 301.10108 167.5
[M+HCOO]- 363.10202 187.7
[M+CH3COO]- 377.11767 201.4
[M+Na-2H]- 339.07849 172.0
[M]+ 318.10327 172.6
[M]- 318.10437 172.6
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