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

literature stripe

Patent stripe

patents stripe