CID 135418936

4038-64-6

Structural Information

Molecular Formula
C9H15N3O
SMILES
CCCCC1=C(N=C(NC1=O)N)C
InChI
InChI=1S/C9H15N3O/c1-3-4-5-7-6(2)11-9(10)12-8(7)13/h3-5H2,1-2H3,(H3,10,11,12,13)
InChIKey
VYCNDBQWMCGZAA-UHFFFAOYSA-N
Compound name
2-amino-5-butyl-4-methyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

20
Patents

181.1215 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.128776 140.7
[M+Na]+ 204.110718 150.0
[M-H]- 180.114224 140.4
[M+NH4]+ 199.155323 157.6
[M+K]+ 220.084658 146.3
[M+H-H2O]+ 164.118760 133.8
[M+HCOO]- 226.119701 161.9
[M+CH3COO]- 240.135351 183.0
[M+Na-2H]- 202.096166 145.5
[M]+ 181.12095142 139.9
[M]- 181.12204858 139.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe