CID 135491516

Chembl380992

Structural Information

Molecular Formula
C21H21N3O2
SMILES
COC1=CC=C(C=C1)C2=NC(=NC(=C2)C3=CC=C(C=C3)O)N4CCCC4
InChI
InChI=1S/C21H21N3O2/c1-26-18-10-6-16(7-11-18)20-14-19(15-4-8-17(25)9-5-15)22-21(23-20)24-12-2-3-13-24/h4-11,14,25H,2-3,12-13H2,1H3
InChIKey
OBWOLKQSIBBZJU-UHFFFAOYSA-N
Compound name
4-[6-(4-methoxyphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.1634 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.17068 183.6
[M+Na]+ 370.15262 190.4
[M-H]- 346.15612 191.1
[M+NH4]+ 365.19722 192.9
[M+K]+ 386.12656 183.8
[M+H-H2O]+ 330.16066 171.7
[M+HCOO]- 392.16160 200.7
[M+CH3COO]- 406.17725 192.8
[M+Na-2H]- 368.13807 184.3
[M]+ 347.16285 181.6
[M]- 347.16395 181.6
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.