CID 3013443

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

Structural Information

Molecular Formula

SMILES

CCC1=C(N(C(=O)NC1=O)COC2CCCC=C2)CC3=CC(=CC(=C3)C)C

InChI

InChI=1S/C22H28N2O3/c1-4-19-20(13-17-11-15(2)10-16(3)12-17)24(22(26)23-21(19)25)14-27-18-8-6-5-7-9-18/h6,8,10-12,18H,4-5,7,9,13-14H2,1-3H3,(H,23,25,26)

InChIKey

WWAVTSAZHFYRPQ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

1
Annotation Hits: 1
References: 1
Patents: 368.21 Da
Monoisotopic Mass: 4.1
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]+	369.21728	191.3
[M+Na]+	391.19922	198.8
[M-H]-	367.20272	196.9
[M+NH4]+	386.24382	200.3
[M+K]+	407.17316	192.3
[M+H-H2O]+	351.20726	180.3
[M+HCOO]-	413.20820	207.8
[M+CH3COO]-	427.22385	217.5
[M+Na-2H]-	389.18467	190.6
[M]+	368.20945	191.8
[M]-	368.21055	191.8

Literature stripe

Patent stripe