CID 492152

Tcmdc-137329

Structural Information

Molecular Formula
C12H18N4O
SMILES
CCC(CC)(C#CC1=C(N=C(N=C1N)N)C)O
InChI
InChI=1S/C12H18N4O/c1-4-12(17,5-2)7-6-9-8(3)15-11(14)16-10(9)13/h17H,4-5H2,1-3H3,(H4,13,14,15,16)
InChIKey
HLYNLNMKKZYXNM-UHFFFAOYSA-N
Compound name
1-(2,4-diamino-6-methylpyrimidin-5-yl)-3-ethylpent-1-yn-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

234.14806 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.15534 159.8
[M+Na]+ 257.13728 168.4
[M-H]- 233.14078 157.2
[M+NH4]+ 252.18188 171.9
[M+K]+ 273.11122 164.8
[M+H-H2O]+ 217.14532 146.4
[M+HCOO]- 279.14626 172.8
[M+CH3COO]- 293.16191 201.6
[M+Na-2H]- 255.12273 161.5
[M]+ 234.14751 151.9
[M]- 234.14861 151.9
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

No patent data available for this compound.