CID 478878

Chembl23658

Structural Information

Molecular Formula

C₁₄H₁₅N₅O₂

SMILES

COC1=CC=CC(=C1)NCC2=COC3=NC(=NC(=C23)N)N

InChI

InChI=1S/C14H15N5O2/c1-20-10-4-2-3-9(5-10)17-6-8-7-21-13-11(8)12(15)18-14(16)19-13/h2-5,7,17H,6H2,1H3,(H4,15,16,18,19)

InChIKey

ZOGWMLAEHZGMOA-UHFFFAOYSA-N

Compound name

5-[(3-methoxyanilino)methyl]furo[2,3-d]pyrimidine-2,4-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 285.1226 Da
Monoisotopic Mass: 1.7
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]+	286.12988	163.1
[M+Na]+	308.11182	173.1
[M-H]-	284.11532	169.4
[M+NH4]+	303.15642	176.7
[M+K]+	324.08576	169.4
[M+H-H2O]+	268.11986	153.9
[M+HCOO]-	330.12080	188.1
[M+CH3COO]-	344.13645	175.3
[M+Na-2H]-	306.09727	170.0
[M]+	285.12205	165.4
[M]-	285.12315	165.4

Literature stripe

literature stripe

Patent stripe

patents stripe