CID 97530

Buthiopurine

Structural Information

Molecular Formula

C₁₀H₁₂N₄O₂S

SMILES

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

InChI

InChI=1S/C10H12N4O2S/c15-7(16)3-1-2-4-17-10-8-9(12-5-11-8)13-6-14-10/h5-6H,1-4H2,(H,15,16)(H,11,12,13,14)

InChIKey

FWYNOXVCJSRVQV-UHFFFAOYSA-N

Compound name

5-(7H-purin-6-ylsulfanyl)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 25
Patents: 252.0681 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]+	253.07538	154.8
[M+Na]+	275.05732	166.0
[M+NH4]+	270.10192	160.5
[M+K]+	291.03126	160.7
[M-H]-	251.06082	153.0
[M+Na-2H]-	273.04277	158.1
[M]+	252.06755	156.0
[M]-	252.06865	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe