CID 464574

172469-76-0

Structural Information

Molecular Formula
C14H14N2O3S
SMILES
CC1=CC(=CC(=C1)SC2=C(C(=O)NC=C2C)[N+](=O)[O-])C
InChI
InChI=1S/C14H14N2O3S/c1-8-4-9(2)6-11(5-8)20-13-10(3)7-15-14(17)12(13)16(18)19/h4-7H,1-3H3,(H,15,17)
InChIKey
SSTLRZVPJLDOCV-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenyl)sulfanyl-5-methyl-3-nitro-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

290.0725 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.07978 162.0
[M+Na]+ 313.06172 171.0
[M-H]- 289.06522 167.2
[M+NH4]+ 308.10632 175.8
[M+K]+ 329.03566 161.2
[M+H-H2O]+ 273.06976 158.9
[M+HCOO]- 335.07070 179.6
[M+CH3COO]- 349.08635 194.1
[M+Na-2H]- 311.04717 164.9
[M]+ 290.07195 162.8
[M]- 290.07305 162.8
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.