CID 135434800

4-benzyl-2-(2,5-dimethylcyclohexoxy)-5-methyl-1h-pyrimidin-6-one

Structural Information

Molecular Formula
C20H26N2O2
SMILES
CC1CCC(C(C1)OC2=NC(=C(C(=O)N2)C)CC3=CC=CC=C3)C
InChI
InChI=1S/C20H26N2O2/c1-13-9-10-14(2)18(11-13)24-20-21-17(15(3)19(23)22-20)12-16-7-5-4-6-8-16/h4-8,13-14,18H,9-12H2,1-3H3,(H,21,22,23)
InChIKey
VMBIPGDGGHCFMN-UHFFFAOYSA-N
Compound name
4-benzyl-2-(2,5-dimethylcyclohexyl)oxy-5-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.19943 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.20671 181.2
[M+Na]+ 349.18865 187.6
[M-H]- 325.19215 186.4
[M+NH4]+ 344.23325 191.8
[M+K]+ 365.16259 181.6
[M+H-H2O]+ 309.19669 170.7
[M+HCOO]- 371.19763 196.7
[M+CH3COO]- 385.21328 209.1
[M+Na-2H]- 347.17410 181.2
[M]+ 326.19888 178.5
[M]- 326.19998 178.5
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.