CID 478873

Chembl22820

Structural Information

Molecular Formula

C₁₃H₁₂N₄OS

SMILES

C1=CC=C(C=C1)SCC2=COC3=NC(=NC(=C23)N)N

InChI

InChI=1S/C13H12N4OS/c14-11-10-8(6-18-12(10)17-13(15)16-11)7-19-9-4-2-1-3-5-9/h1-6H,7H2,(H4,14,15,16,17)

InChIKey

IDRUEHBEYROHLG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 272.07318 Da
Monoisotopic Mass: 2.2
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]+	273.08046	157.5
[M+Na]+	295.06240	169.0
[M-H]-	271.06590	163.8
[M+NH4]+	290.10700	172.9
[M+K]+	311.03634	164.0
[M+H-H2O]+	255.07044	149.9
[M+HCOO]-	317.07138	177.1
[M+CH3COO]-	331.08703	170.2
[M+Na-2H]-	293.04785	162.5
[M]+	272.07263	160.8
[M]-	272.07373	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe