CID 466647

Chembl312272

Structural Information

Molecular Formula
C17H22N2O4S
SMILES
CCC1=C(N(C(=O)NC1=O)OCCOC)SC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C17H22N2O4S/c1-5-14-15(20)18-17(21)19(23-7-6-22-4)16(14)24-13-9-11(2)8-12(3)10-13/h8-10H,5-7H2,1-4H3,(H,18,20,21)
InChIKey
DSILTLBZECKQLF-UHFFFAOYSA-N
Compound name
6-(3,5-dimethylphenyl)sulfanyl-5-ethyl-1-(2-methoxyethoxy)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.13004 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13732 179.9
[M+Na]+ 373.11926 190.1
[M-H]- 349.12276 183.6
[M+NH4]+ 368.16386 191.0
[M+K]+ 389.09320 184.4
[M+H-H2O]+ 333.12730 171.2
[M+HCOO]- 395.12824 195.0
[M+CH3COO]- 409.14389 211.5
[M+Na-2H]- 371.10471 179.0
[M]+ 350.12949 187.9
[M]- 350.13059 187.9
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.