CID 478621

2-amino-6-benzyl-3-(4-hydroxybutyl)pyrimidin-4-one

Structural Information

Molecular Formula
C15H19N3O2
SMILES
C1=CC=C(C=C1)CC2=CC(=O)N(C(=N2)N)CCCCO
InChI
InChI=1S/C15H19N3O2/c16-15-17-13(10-12-6-2-1-3-7-12)11-14(20)18(15)8-4-5-9-19/h1-3,6-7,11,19H,4-5,8-10H2,(H2,16,17)
InChIKey
XXTZFLISYZMUKR-UHFFFAOYSA-N
Compound name
2-amino-6-benzyl-3-(4-hydroxybutyl)pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.14774 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.15502 164.3
[M+Na]+ 296.13696 172.1
[M-H]- 272.14046 166.7
[M+NH4]+ 291.18156 176.8
[M+K]+ 312.11090 166.7
[M+H-H2O]+ 256.14500 155.0
[M+HCOO]- 318.14594 185.1
[M+CH3COO]- 332.16159 199.1
[M+Na-2H]- 294.12241 168.6
[M]+ 273.14719 164.4
[M]- 273.14829 164.4
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.