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]+ 335.10600 174.8
[M+Na]+ 357.08794 182.4
[M-H]- 333.09144 179.5
[M+NH4]+ 352.13254 186.5
[M+K]+ 373.06188 172.8
[M+H-H2O]+ 317.09598 170.9
[M+HCOO]- 379.09692 191.8
[M+CH3COO]- 393.11257 202.2
[M+Na-2H]- 355.07339 176.8
[M]+ 334.09817 177.4
[M]- 334.09927 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

No patent data available for this compound.