CID 463114

Schembl10417667

Structural Information

Molecular Formula

C₁₉H₂₈N₄O₂

SMILES

CCCCCCCOC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC

InChI

InChI=1S/C19H28N4O2/c1-3-4-5-6-7-10-25-16-9-8-14(12-17(16)24-2)11-15-13-22-19(21)23-18(15)20/h8-9,12-13H,3-7,10-11H2,1-2H3,(H4,20,21,22,23)

InChIKey

LVZRIGPMSKMTAL-UHFFFAOYSA-N

Compound name

5-[(4-heptoxy-3-methoxyphenyl)methyl]pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 344.22122 Da
Monoisotopic Mass: 3.8
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]+	345.22850	186.6
[M+Na]+	367.21044	192.7
[M-H]-	343.21394	189.4
[M+NH4]+	362.25504	196.5
[M+K]+	383.18438	187.7
[M+H-H2O]+	327.21848	176.0
[M+HCOO]-	389.21942	207.7
[M+CH3COO]-	403.23507	220.0
[M+Na-2H]-	365.19589	188.0
[M]+	344.22067	189.3
[M]-	344.22177	189.3

Literature stripe

literature stripe

Patent stripe

patents stripe