CID 489551

Schembl7011711

Structural Information

Molecular Formula
C16H20N2O2S
SMILES
CCOCC1=CNC(=O)C(=C1SC2=CC(=CC(=C2)C)C)N
InChI
InChI=1S/C16H20N2O2S/c1-4-20-9-12-8-18-16(19)14(17)15(12)21-13-6-10(2)5-11(3)7-13/h5-8H,4,9,17H2,1-3H3,(H,18,19)
InChIKey
HICRLKNDMILOHD-UHFFFAOYSA-N
Compound name
3-amino-4-(3,5-dimethylphenyl)sulfanyl-5-(ethoxymethyl)-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

304.12454 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.13182 169.9
[M+Na]+ 327.11376 179.1
[M-H]- 303.11726 174.3
[M+NH4]+ 322.15836 183.7
[M+K]+ 343.08770 172.7
[M+H-H2O]+ 287.12180 162.0
[M+HCOO]- 349.12274 186.5
[M+CH3COO]- 363.13839 205.5
[M+Na-2H]- 325.09921 169.6
[M]+ 304.12399 172.9
[M]- 304.12509 172.9
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.