CID 135483747

6-benzyl-2-(4-hydroxybutoxy)pyrimidin-4-one

Structural Information

Molecular Formula
C15H18N2O3
SMILES
C1=CC=C(C=C1)CC2=CC(=O)NC(=N2)OCCCCO
InChI
InChI=1S/C15H18N2O3/c18-8-4-5-9-20-15-16-13(11-14(19)17-15)10-12-6-2-1-3-7-12/h1-3,6-7,11,18H,4-5,8-10H2,(H,16,17,19)
InChIKey
CFNMZHIZKFAQOD-UHFFFAOYSA-N
Compound name
4-benzyl-2-(4-hydroxybutoxy)-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.13174 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.13902 163.0
[M+Na]+ 297.12096 170.1
[M-H]- 273.12446 164.1
[M+NH4]+ 292.16556 174.9
[M+K]+ 313.09490 164.8
[M+H-H2O]+ 257.12900 153.8
[M+HCOO]- 319.12994 182.0
[M+CH3COO]- 333.14559 193.1
[M+Na-2H]- 295.10641 168.2
[M]+ 274.13119 163.9
[M]- 274.13229 163.9
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.