CID 135854962

6-amino-5-octyl-4-pyrimidinol

Structural Information

Molecular Formula
C12H21N3O
SMILES
CCCCCCCCC1=C(N=CNC1=O)N
InChI
InChI=1S/C12H21N3O/c1-2-3-4-5-6-7-8-10-11(13)14-9-15-12(10)16/h9H,2-8H2,1H3,(H3,13,14,15,16)
InChIKey
ZOFTYDLHHHXHLA-UHFFFAOYSA-N
Compound name
4-amino-5-octyl-1H-pyrimidin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.16846 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.17574 153.8
[M+Na]+ 246.15768 160.9
[M-H]- 222.16118 152.6
[M+NH4]+ 241.20228 168.7
[M+K]+ 262.13162 156.4
[M+H-H2O]+ 206.16572 146.0
[M+HCOO]- 268.16666 174.1
[M+CH3COO]- 282.18231 190.9
[M+Na-2H]- 244.14313 157.8
[M]+ 223.16791 153.7
[M]- 223.16901 153.7
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.