CID 488276

Chembl44750

Structural Information

Molecular Formula
C16H21N3O3
SMILES
CCC1=C(N(C(=O)NC1=O)COCC)CC2=CC(=CC=C2)N
InChI
InChI=1S/C16H21N3O3/c1-3-13-14(9-11-6-5-7-12(17)8-11)19(10-22-4-2)16(21)18-15(13)20/h5-8H,3-4,9-10,17H2,1-2H3,(H,18,20,21)
InChIKey
DRWAYBXTGGFSGH-UHFFFAOYSA-N
Compound name
6-[(3-aminophenyl)methyl]-1-(ethoxymethyl)-5-ethylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.1583 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.16558 171.7
[M+Na]+ 326.14752 181.1
[M-H]- 302.15102 174.8
[M+NH4]+ 321.19212 183.5
[M+K]+ 342.12146 175.6
[M+H-H2O]+ 286.15556 162.6
[M+HCOO]- 348.15650 192.5
[M+CH3COO]- 362.17215 206.2
[M+Na-2H]- 324.13297 174.0
[M]+ 303.15775 173.8
[M]- 303.15885 173.8
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.