CID 136961850

Chembl3527040

Structural Information

Molecular Formula
C20H19N5O
SMILES
CCC1=C(C(=NC(=N1)N)N)C#CCC2=C(C=CC(=C2)C3=CC=NC=C3)O
InChI
InChI=1S/C20H19N5O/c1-2-17-16(19(21)25-20(22)24-17)5-3-4-15-12-14(6-7-18(15)26)13-8-10-23-11-9-13/h6-12,26H,2,4H2,1H3,(H4,21,22,24,25)
InChIKey
XGPVKEVSLLJQTF-UHFFFAOYSA-N
Compound name
2-[3-(2,4-diamino-6-ethylpyrimidin-5-yl)prop-2-ynyl]-4-pyridin-4-ylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

345.15897 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.166246 189.1
[M+Na]+ 368.148188 198.5
[M-H]- 344.151694 189.4
[M+NH4]+ 363.192793 194.8
[M+K]+ 384.122128 189.3
[M+H-H2O]+ 328.156230 171.7
[M+HCOO]- 390.157171 201.7
[M+CH3COO]- 404.172821 195.2
[M+Na-2H]- 366.133636 189.4
[M]+ 345.15842142 180.3
[M]- 345.15951858 180.3
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.