CID 135491515

Chembl197779

Structural Information

Molecular Formula
C21H21N3O
SMILES
CC1=CC=C(C=C1)C2=CC(=NC(=N2)N3CCCC3)C4=CC=C(C=C4)O
InChI
InChI=1S/C21H21N3O/c1-15-4-6-16(7-5-15)19-14-20(17-8-10-18(25)11-9-17)23-21(22-19)24-12-2-3-13-24/h4-11,14,25H,2-3,12-13H2,1H3
InChIKey
RHQSHURJTZGWHN-UHFFFAOYSA-N
Compound name
4-[6-(4-methylphenyl)-2-pyrrolidin-1-ylpyrimidin-4-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.16846 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.17574 180.7
[M+Na]+ 354.15768 187.9
[M-H]- 330.16118 188.2
[M+NH4]+ 349.20228 190.9
[M+K]+ 370.13162 180.5
[M+H-H2O]+ 314.16572 169.1
[M+HCOO]- 376.16666 197.7
[M+CH3COO]- 390.18231 190.1
[M+Na-2H]- 352.14313 181.3
[M]+ 331.16791 177.4
[M]- 331.16901 177.4
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.