CID 16110339

3-(2,4-diaminopyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol

Structural Information

Molecular Formula
C16H18N4O4
SMILES
COC1=CC(=CC(=C1OC)OC)C(C#CC2=CN=C(N=C2N)N)O
InChI
InChI=1S/C16H18N4O4/c1-22-12-6-10(7-13(23-2)14(12)24-3)11(21)5-4-9-8-19-16(18)20-15(9)17/h6-8,11,21H,1-3H3,(H4,17,18,19,20)
InChIKey
CHQKJSKTNSOLMY-UHFFFAOYSA-N
Compound name
3-(2,4-diaminopyrimidin-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-yn-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

330.1328 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14008 178.4
[M+Na]+ 353.12202 187.3
[M-H]- 329.12552 178.3
[M+NH4]+ 348.16662 186.4
[M+K]+ 369.09596 183.4
[M+H-H2O]+ 313.13006 162.9
[M+HCOO]- 375.13100 192.4
[M+CH3COO]- 389.14665 217.4
[M+Na-2H]- 351.10747 177.7
[M]+ 330.13225 173.8
[M]- 330.13335 173.8
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