CID 46844905

Chembl1164414

Structural Information

Molecular Formula
C17H16N4O3
SMILES
COC1=CC=C(C=C1)CNC2=NC=NC(=C2NC=O)C3=CC=CO3
InChI
InChI=1S/C17H16N4O3/c1-23-13-6-4-12(5-7-13)9-18-17-16(21-11-22)15(19-10-20-17)14-3-2-8-24-14/h2-8,10-11H,9H2,1H3,(H,21,22)(H,18,19,20)
InChIKey
DCJUPXZXRBPDGU-UHFFFAOYSA-N
Compound name
N-[4-(furan-2-yl)-6-[(4-methoxyphenyl)methylamino]pyrimidin-5-yl]formamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

324.12225 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.12953 173.3
[M+Na]+ 347.11147 180.8
[M-H]- 323.11497 181.7
[M+NH4]+ 342.15607 184.1
[M+K]+ 363.08541 177.3
[M+H-H2O]+ 307.11951 162.7
[M+HCOO]- 369.12045 198.0
[M+CH3COO]- 383.13610 211.2
[M+Na-2H]- 345.09692 179.2
[M]+ 324.12170 176.5
[M]- 324.12280 176.5
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.