CID 4343939

2460749-93-1

Structural Information

Molecular Formula

C₉H₁₀N₄O₂S

SMILES

C1=NC2=C(N1)C(=NC=N2)SCCCC(=O)O

InChI

InChI=1S/C9H10N4O2S/c14-6(15)2-1-3-16-9-7-8(11-4-10-7)12-5-13-9/h4-5H,1-3H2,(H,14,15)(H,10,11,12,13)

InChIKey

NBMYOLAEEHRZKN-UHFFFAOYSA-N

Compound name

4-(7H-purin-6-ylsulfanyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 238.05244 Da
Monoisotopic Mass: 0.5
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]+	239.05972	149.0
[M+Na]+	261.04166	159.4
[M-H]-	237.04516	146.4
[M+NH4]+	256.08626	163.6
[M+K]+	277.01560	154.6
[M+H-H2O]+	221.04970	141.8
[M+HCOO]-	283.05064	162.2
[M+CH3COO]-	297.06629	160.1
[M+Na-2H]-	259.02711	152.8
[M]+	238.05189	152.6
[M]-	238.05299	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe