CID 460916

Chembl97347

Structural Information

Molecular Formula
C19H26N2O4
SMILES
CC1=CC(=CC(=C1)CC2=C(C(=O)NC(=O)N2COCCO)C(C)C)C
InChI
InChI=1S/C19H26N2O4/c1-12(2)17-16(10-15-8-13(3)7-14(4)9-15)21(11-25-6-5-22)19(24)20-18(17)23/h7-9,12,22H,5-6,10-11H2,1-4H3,(H,20,23,24)
InChIKey
DZZBAINGKYKBHW-UHFFFAOYSA-N
Compound name
6-[(3,5-dimethylphenyl)methyl]-1-(2-hydroxyethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

439
Patents

346.18927 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.19655 182.9
[M+Na]+ 369.17849 191.7
[M-H]- 345.18199 185.0
[M+NH4]+ 364.22309 192.9
[M+K]+ 385.15243 186.5
[M+H-H2O]+ 329.18653 174.0
[M+HCOO]- 391.18747 199.9
[M+CH3COO]- 405.20312 212.6
[M+Na-2H]- 367.16394 182.0
[M]+ 346.18872 187.1
[M]- 346.18982 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.