CID 3013446

1-(cyclohex-3-en-1-ylmethoxymethyl)-6-[(3,5-dimethylphenyl)methyl]-5-ethyl-pyrimidine-2,4-dione

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=O)NC1=O)COCC2CCC=CC2)CC3=CC(=CC(=C3)C)C

InChI

InChI=1S/C23H30N2O3/c1-4-20-21(13-19-11-16(2)10-17(3)12-19)25(23(27)24-22(20)26)15-28-14-18-8-6-5-7-9-18/h5-6,10-12,18H,4,7-9,13-15H2,1-3H3,(H,24,26,27)

InChIKey

GEWGJPMDPSQXDA-UHFFFAOYSA-N

Compound name

1-(cyclohex-3-en-1-ylmethoxymethyl)-6-[(3,5-dimethylphenyl)methyl]-5-ethylpyrimidine-2,4-dione

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 382.22565 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

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]+	383.23293	195.6
[M+Na]+	405.21487	202.7
[M-H]-	381.21837	201.1
[M+NH4]+	400.25947	204.1
[M+K]+	421.18881	196.0
[M+H-H2O]+	365.22291	184.5
[M+HCOO]-	427.22385	211.8
[M+CH3COO]-	441.23950	220.4
[M+Na-2H]-	403.20032	194.4
[M]+	382.22510	196.5
[M]-	382.22620	196.5

Literature stripe

Patent stripe