CID 5279997

2,4(1h,3h)-pyrimidinedione, 6-[(3,5-dichlorophenyl)thio]-5-ethyl-1-(4-pyridinylmethyl)-

Structural Information

Molecular Formula
C18H15Cl2N3O2S
SMILES
CCC1=C(N(C(=O)NC1=O)CC2=CC=NC=C2)SC3=CC(=CC(=C3)Cl)Cl
InChI
InChI=1S/C18H15Cl2N3O2S/c1-2-15-16(24)22-18(25)23(10-11-3-5-21-6-4-11)17(15)26-14-8-12(19)7-13(20)9-14/h3-9H,2,10H2,1H3,(H,22,24,25)
InChIKey
SNHJFKXQSFFAHJ-UHFFFAOYSA-N
Compound name
6-(3,5-dichlorophenyl)sulfanyl-5-ethyl-1-(pyridin-4-ylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.0262 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.03348 187.3
[M+Na]+ 430.01542 199.6
[M-H]- 406.01892 192.2
[M+NH4]+ 425.06002 195.9
[M+K]+ 445.98936 189.9
[M+H-H2O]+ 390.02346 178.3
[M+HCOO]- 452.02440 192.1
[M+CH3COO]- 466.04005 196.7
[M+Na-2H]- 428.00087 187.2
[M]+ 407.02565 193.7
[M]- 407.02675 193.7
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.