CID 489550

Schembl7007536

Structural Information

Molecular Formula
C16H18N2O4S
SMILES
CCOCC1=CNC(=O)C(=C1SC2=CC(=CC(=C2)C)C)[N+](=O)[O-]
InChI
InChI=1S/C16H18N2O4S/c1-4-22-9-12-8-17-16(19)14(18(20)21)15(12)23-13-6-10(2)5-11(3)7-13/h5-8H,4,9H2,1-3H3,(H,17,19)
InChIKey
WYSJRTSSOLLUAN-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenyl)sulfanyl-5-(ethoxymethyl)-3-nitro-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

334.09872 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.105996 174.8
[M+Na]+ 357.087938 182.4
[M-H]- 333.091444 179.5
[M+NH4]+ 352.132543 186.5
[M+K]+ 373.061878 172.8
[M+H-H2O]+ 317.095980 170.9
[M+HCOO]- 379.096921 191.8
[M+CH3COO]- 393.112571 202.2
[M+Na-2H]- 355.073386 176.8
[M]+ 334.09817142 177.4
[M]- 334.09926858 177.4
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

patents stripe