CID 10157080

4-(1,3-benzodioxol-5-yloxy)-2-[4-(1h-imidazol-1-yl)phenoxy]-6-methylpyrimidine

Structural Information

Molecular Formula
C21H16N4O4
SMILES
CC1=CC(=NC(=N1)OC2=CC=C(C=C2)N3C=CN=C3)OC4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C21H16N4O4/c1-14-10-20(28-17-6-7-18-19(11-17)27-13-26-18)24-21(23-14)29-16-4-2-15(3-5-16)25-9-8-22-12-25/h2-12H,13H2,1H3
InChIKey
QQBNDYARFVOEGW-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yloxy)-2-(4-imidazol-1-ylphenoxy)-6-methylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

388.11716 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.12444 187.2
[M+Na]+ 411.10638 196.6
[M-H]- 387.10988 198.0
[M+NH4]+ 406.15098 194.2
[M+K]+ 427.08032 193.7
[M+H-H2O]+ 371.11442 176.0
[M+HCOO]- 433.11536 204.8
[M+CH3COO]- 447.13101 197.6
[M+Na-2H]- 409.09183 189.0
[M]+ 388.11661 192.3
[M]- 388.11771 192.3
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

patents stripe