CID 466643

Chembl424607

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.13004 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.13732 180.2
[M+Na]+ 373.11926 190.0
[M-H]- 349.12276 182.5
[M+NH4]+ 368.16386 190.6
[M+K]+ 389.09320 183.4
[M+H-H2O]+ 333.12730 171.8
[M+HCOO]- 395.12824 193.8
[M+CH3COO]- 409.14389 209.2
[M+Na-2H]- 371.10471 178.9
[M]+ 350.12949 186.4
[M]- 350.13059 186.4
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

No patent data available for this compound.