CID 16095230

2-[3-[[3-(ethoxymethyl)-5-ethyl-2,6-dioxo-pyrimidin-4-yl]methyl]phenoxy]acetaldehyde

Structural Information

Molecular Formula
C18H22N2O5
SMILES
CCC1=C(N(C(=O)NC1=O)COCC)CC2=CC(=CC=C2)OCC=O
InChI
InChI=1S/C18H22N2O5/c1-3-15-16(20(12-24-4-2)18(23)19-17(15)22)11-13-6-5-7-14(10-13)25-9-8-21/h5-8,10H,3-4,9,11-12H2,1-2H3,(H,19,22,23)
InChIKey
PYLHGDOWWWMVLP-UHFFFAOYSA-N
Compound name
2-[3-[[3-(ethoxymethyl)-5-ethyl-2,6-dioxopyrimidin-4-yl]methyl]phenoxy]acetaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.15286 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.16014 179.6
[M+Na]+ 369.14208 188.7
[M-H]- 345.14558 182.7
[M+NH4]+ 364.18668 189.8
[M+K]+ 385.11602 184.0
[M+H-H2O]+ 329.15012 169.9
[M+HCOO]- 391.15106 199.8
[M+CH3COO]- 405.16671 211.1
[M+Na-2H]- 367.12753 181.6
[M]+ 346.15231 186.1
[M]- 346.15341 186.1
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

No patent data available for this compound.