CID 108752

55687-57-5

Structural Information

Molecular Formula

C₁₄H₁₇N₅O₃

SMILES

COC1=CC(=CC(=C1C(=O)N)OC)CC2=CN=C(N=C2N)N

InChI

InChI=1S/C14H17N5O3/c1-21-9-4-7(5-10(22-2)11(9)13(16)20)3-8-6-18-14(17)19-12(8)15/h4-6H,3H2,1-2H3,(H2,16,20)(H4,15,17,18,19)

InChIKey

LPLBKXARLUPNDA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 303.13315 Da
Monoisotopic Mass: -0.9
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]+	304.140426	171.3
[M+Na]+	326.122368	179.6
[M-H]-	302.125874	175.2
[M+NH4]+	321.166973	182.4
[M+K]+	342.096308	176.1
[M+H-H2O]+	286.130410	161.7
[M+HCOO]-	348.131351	193.9
[M+CH3COO]-	362.147001	213.8
[M+Na-2H]-	324.107816	172.9
[M]+	303.13260142	171.2
[M]-	303.13369858	171.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe