PubChemLite - Schembl7255109 (C26H30N2O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=O)NC1=O)COC/C(=C/C2=CC=CC=C2)/C)CC3=CC(=CC(=C3)C)C

InChI

InChI=1S/C26H30N2O3/c1-5-23-24(15-22-12-18(2)11-19(3)13-22)28(26(30)27-25(23)29)17-31-16-20(4)14-21-9-7-6-8-10-21/h6-14H,5,15-17H2,1-4H3,(H,27,29,30)/b20-14+

InChIKey

BFYJNMRZCJTXNL-XSFVSMFZSA-N

Compound name

6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-2-methyl-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	419.23293	205.4
[M+Na]+	441.21487	213.2
[M-H]-	417.21837	211.3
[M+NH4]+	436.25947	212.4
[M+K]+	457.18881	205.4
[M+H-H2O]+	401.22291	194.0
[M+HCOO]-	463.22385	222.6
[M+CH3COO]-	477.23950	228.0
[M+Na-2H]-	439.20032	203.5
[M]+	418.22510	208.7
[M]-	418.22620	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.23293

205.4

[M+Na]+

441.21487

213.2

[M-H]-

417.21837

211.3

[M+NH4]+

436.25947

212.4

[M+K]+

457.18881

205.4

[M+H-H2O]+

401.22291

194.0

[M+HCOO]-

463.22385

222.6

[M+CH3COO]-

477.23950

228.0

[M+Na-2H]-

439.20032

203.5

[M]+

418.22510

208.7

[M]-

418.22620

208.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Schembl7255109

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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