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

literature stripe

Patent stripe

patents stripe