CID 490570

Chembl78648

Structural Information

Molecular Formula

C₂₀H₃₀N₄O₂

SMILES

CCCCCCCCOC1=CC(=C(C=C1)OC)CC2=CN=C(N=C2N)N

InChI

InChI=1S/C20H30N4O2/c1-3-4-5-6-7-8-11-26-17-9-10-18(25-2)15(13-17)12-16-14-23-20(22)24-19(16)21/h9-10,13-14H,3-8,11-12H2,1-2H3,(H4,21,22,23,24)

InChIKey

ALACOZSEHQPASW-UHFFFAOYSA-N

Compound name

5-[(2-methoxy-5-octoxyphenyl)methyl]pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 358.23688 Da
Monoisotopic Mass: 5.1
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]+	359.24416	190.9
[M+Na]+	381.22610	196.6
[M-H]-	357.22960	193.5
[M+NH4]+	376.27070	200.2
[M+K]+	397.20004	191.3
[M+H-H2O]+	341.23414	180.1
[M+HCOO]-	403.23508	211.7
[M+CH3COO]-	417.25073	222.9
[M+Na-2H]-	379.21155	191.8
[M]+	358.23633	194.0
[M]-	358.23743	194.0

Literature stripe

literature stripe

Patent stripe

patents stripe