CID 464575

172469-77-1

Structural Information

Molecular Formula
C15H16N2O3S
SMILES
CCC1=CNC(=O)C(=C1SC2=CC(=CC(=C2)C)C)[N+](=O)[O-]
InChI
InChI=1S/C15H16N2O3S/c1-4-11-8-16-15(18)13(17(19)20)14(11)21-12-6-9(2)5-10(3)7-12/h5-8H,4H2,1-3H3,(H,16,18)
InChIKey
BHESGCXYMVULHF-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenyl)sulfanyl-5-ethyl-3-nitro-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

304.08817 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09545 166.6
[M+Na]+ 327.07739 175.1
[M-H]- 303.08089 171.6
[M+NH4]+ 322.12199 179.8
[M+K]+ 343.05133 165.1
[M+H-H2O]+ 287.08543 163.3
[M+HCOO]- 349.08637 183.9
[M+CH3COO]- 363.10202 197.1
[M+Na-2H]- 325.06284 169.0
[M]+ 304.08762 167.7
[M]- 304.08872 167.7
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