CID 12238609

Dtxsid70884692

Structural Information

Molecular Formula

C₂₁H₃₀N₂O

SMILES

CCCCCCC1=CN=C(N=C1)C2=CC=C(C=C2)OCCCCC

InChI

InChI=1S/C21H30N2O/c1-3-5-7-8-10-18-16-22-21(23-17-18)19-11-13-20(14-12-19)24-15-9-6-4-2/h11-14,16-17H,3-10,15H2,1-2H3

InChIKey

FJRQLNHSTIQROP-UHFFFAOYSA-N

Compound name

5-hexyl-2-(4-pentoxyphenyl)pyrimidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 78
Patents: 326.2358 Da
Monoisotopic Mass: 6.6
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]+	327.243076	183.9
[M+Na]+	349.225018	189.2
[M-H]-	325.228524	186.5
[M+NH4]+	344.269623	195.3
[M+K]+	365.198958	183.7
[M+H-H2O]+	309.233060	173.2
[M+HCOO]-	371.234001	203.3
[M+CH3COO]-	385.249651	212.4
[M+Na-2H]-	347.210466	186.7
[M]+	326.23525142	188.5
[M]-	326.23634858	188.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe