CID 108751

55687-49-5

Structural Information

Molecular Formula

C₁₄H₁₈N₄O₃

SMILES

COC1=CC(=CC(=C1CO)OC)CC2=CN=C(N=C2N)N

InChI

InChI=1S/C14H18N4O3/c1-20-11-4-8(5-12(21-2)10(11)7-19)3-9-6-17-14(16)18-13(9)15/h4-6,19H,3,7H2,1-2H3,(H4,15,16,17,18)

InChIKey

VDVXNBVVBLPRCL-UHFFFAOYSA-N

Compound name

[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenyl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 290.13788 Da
Monoisotopic Mass: 0.4
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]+	291.14516	168.4
[M+Na]+	313.12710	177.2
[M-H]-	289.13060	171.3
[M+NH4]+	308.17170	180.1
[M+K]+	329.10104	173.1
[M+H-H2O]+	273.13514	159.2
[M+HCOO]-	335.13608	189.9
[M+CH3COO]-	349.15173	206.4
[M+Na-2H]-	311.11255	171.2
[M]+	290.13733	169.5
[M]-	290.13843	169.5

Literature stripe

literature stripe

Patent stripe

patents stripe