CID 9969613

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

Structural Information

Molecular Formula
C20H14N4O4
SMILES
C1OC2=C(O1)C=C(C=C2)OC3=NC(=NC=C3)OC4=CC=C(C=C4)N5C=CN=C5
InChI
InChI=1S/C20H14N4O4/c1-3-15(4-2-14(1)24-10-9-21-12-24)28-20-22-8-7-19(23-20)27-16-5-6-17-18(11-16)26-13-25-17/h1-12H,13H2
InChIKey
XPXGYINSBORUMM-UHFFFAOYSA-N
Compound name
4-(1,3-benzodioxol-5-yloxy)-2-(4-imidazol-1-ylphenoxy)pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

374.1015 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10878 181.1
[M+Na]+ 397.09072 190.0
[M-H]- 373.09422 191.7
[M+NH4]+ 392.13532 188.4
[M+K]+ 413.06466 187.4
[M+H-H2O]+ 357.09876 169.9
[M+HCOO]- 419.09970 199.0
[M+CH3COO]- 433.11535 191.6
[M+Na-2H]- 395.07617 184.2
[M]+ 374.10095 185.5
[M]- 374.10205 185.5
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

patents stripe