CID 490567

Chembl79890

Structural Information

Molecular Formula

C₁₇H₂₄N₄O₂

SMILES

CCCCCOC1=CC(=C(C=C1)OC)CC2=CN=C(N=C2N)N

InChI

InChI=1S/C17H24N4O2/c1-3-4-5-8-23-14-6-7-15(22-2)12(10-14)9-13-11-20-17(19)21-16(13)18/h6-7,10-11H,3-5,8-9H2,1-2H3,(H4,18,19,20,21)

InChIKey

QADNSFBOAKKJRW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 316.1899 Da
Monoisotopic Mass: 3.5
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]+	317.19718	177.9
[M+Na]+	339.17912	185.0
[M-H]-	315.18262	181.1
[M+NH4]+	334.22372	189.0
[M+K]+	355.15306	180.3
[M+H-H2O]+	299.18716	167.7
[M+HCOO]-	361.18810	199.7
[M+CH3COO]-	375.20375	214.0
[M+Na-2H]-	337.16457	180.4
[M]+	316.18935	180.0
[M]-	316.19045	180.0

Literature stripe

literature stripe

Patent stripe

patents stripe