CID 453733

5-et-3',5'-diclhept

Structural Information

Molecular Formula
C15H16Cl2N2O4S
SMILES
CCC1=C(N(C(=O)NC1=O)COCCO)SC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C15H16Cl2N2O4S/c1-2-12-13(21)18-15(22)19(8-23-4-3-20)14(12)24-11-6-9(16)5-10(17)7-11/h5-7,20H,2-4,8H2,1H3,(H,18,21,22)
InChIKey
MHEVAGSEJUCLJG-UHFFFAOYSA-N
Compound name
6-(3,5-dichlorophenyl)sulfanyl-5-ethyl-1-(2-hydroxyethoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

390.02078 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.02806 178.7
[M+Na]+ 413.01000 189.9
[M-H]- 389.01350 180.8
[M+NH4]+ 408.05460 189.0
[M+K]+ 428.98394 181.9
[M+H-H2O]+ 373.01804 172.4
[M+HCOO]- 435.01898 183.6
[M+CH3COO]- 449.03463 211.1
[M+Na-2H]- 410.99545 177.8
[M]+ 390.02023 187.1
[M]- 390.02133 187.1
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.