CID 5279589

6-[(3,5-dichlorophenyl)methyl]-5-ethyl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione

Structural Information

Molecular Formula
C17H16Cl2N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)COCC#C)CC2=CC(=CC(=C2)Cl)Cl
InChI
InChI=1S/C17H16Cl2N2O3/c1-3-5-24-10-21-15(14(4-2)16(22)20-17(21)23)8-11-6-12(18)9-13(19)7-11/h1,6-7,9H,4-5,8,10H2,2H3,(H,20,22,23)
InChIKey
XSVRCASTNYXCBT-UHFFFAOYSA-N
Compound name
6-[(3,5-dichlorophenyl)methyl]-5-ethyl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.0538 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.06108 175.8
[M+Na]+ 389.04302 189.3
[M-H]- 365.04652 176.3
[M+NH4]+ 384.08762 185.5
[M+K]+ 405.01696 180.2
[M+H-H2O]+ 349.05106 162.4
[M+HCOO]- 411.05200 181.5
[M+CH3COO]- 425.06765 216.8
[M+Na-2H]- 387.02847 175.6
[M]+ 366.05325 176.2
[M]- 366.05435 176.2
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.