CID 6433114

Enecadin

Structural Information

Molecular Formula

C₂₁H₂₈FN₃O

SMILES

CC1=NC(=CC(=N1)OCCCCCN2CCCCC2)C3=CC=C(C=C3)F

InChI

InChI=1S/C21H28FN3O/c1-17-23-20(18-8-10-19(22)11-9-18)16-21(24-17)26-15-7-3-6-14-25-12-4-2-5-13-25/h8-11,16H,2-7,12-15H2,1H3

InChIKey

SZSHJTJCJOWMHM-UHFFFAOYSA-N

Compound name

4-(4-fluorophenyl)-2-methyl-6-(5-piperidin-1-ylpentoxy)pyrimidine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 30
References: 444
Patents: 357.22165 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	358.22893	190.3
[M+Na]+	380.21087	194.6
[M-H]-	356.21437	192.7
[M+NH4]+	375.25547	198.1
[M+K]+	396.18481	188.1
[M+H-H2O]+	340.21891	176.7
[M+HCOO]-	402.21985	204.0
[M+CH3COO]-	416.23550	215.8
[M+Na-2H]-	378.19632	190.9
[M]+	357.22110	187.5
[M]-	357.22220	187.5

Literature stripe

literature stripe

Patent stripe

patents stripe