CID 501420

Chembl152100

Structural Information

Molecular Formula
C19H22N2O3
SMILES
CCC1=C(N(C(=O)NC1=O)COCC#C)CC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C19H22N2O3/c1-5-7-24-12-21-17(16(6-2)18(22)20-19(21)23)11-15-9-13(3)8-14(4)10-15/h1,8-10H,6-7,11-12H2,2-4H3,(H,20,22,23)
InChIKey
OSYLWZQRALKZFQ-UHFFFAOYSA-N
Compound name
6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-(prop-2-ynoxymethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

326.16306 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.17034 175.2
[M+Na]+ 349.15228 186.7
[M-H]- 325.15578 176.1
[M+NH4]+ 344.19688 185.0
[M+K]+ 365.12622 179.8
[M+H-H2O]+ 309.16032 160.2
[M+HCOO]- 371.16126 188.8
[M+CH3COO]- 385.17691 215.2
[M+Na-2H]- 347.13773 174.8
[M]+ 326.16251 173.4
[M]- 326.16361 173.4
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

patents stripe