CID 3457

I-ebu-dm

Structural Information

Molecular Formula
C19H26N2O3
SMILES
CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC(=CC(=C2)C)C
InChI
InChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)
InChIKey
NVGVZWUORYLPAL-UHFFFAOYSA-N
Compound name
6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

137
Patents

330.19434 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.20162 179.1
[M+Na]+ 353.18356 188.7
[M-H]- 329.18706 182.7
[M+NH4]+ 348.22816 190.6
[M+K]+ 369.15750 183.6
[M+H-H2O]+ 313.19160 170.2
[M+HCOO]- 375.19254 197.5
[M+CH3COO]- 389.20819 212.7
[M+Na-2H]- 351.16901 178.6
[M]+ 330.19379 183.8
[M]- 330.19489 183.8
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