CID 3033245

2-(6-mercapto-9-purinyl)-1,4-butanediol hydrochloride

Structural Information

Molecular Formula

C₉H₁₂N₄O₂S

SMILES

C1=NC(=S)C2=C(N1)N(C=N2)C(CCO)CO

InChI

InChI=1S/C9H12N4O2S/c14-2-1-6(3-15)13-5-12-7-8(13)10-4-11-9(7)16/h4-6,14-15H,1-3H2,(H,10,11,16)

InChIKey

DHBMOBOGBNQPNB-UHFFFAOYSA-N

Compound name

9-(1,4-dihydroxybutan-2-yl)-3H-purine-6-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 240.0681 Da
Monoisotopic Mass: -1.0
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]+	241.075376	150.3
[M+Na]+	263.057318	161.1
[M-H]-	239.060824	146.7
[M+NH4]+	258.101923	164.5
[M+K]+	279.031258	155.3
[M+H-H2O]+	223.065360	143.7
[M+HCOO]-	285.066301	161.9
[M+CH3COO]-	299.081951	161.0
[M+Na-2H]-	261.042766	152.9
[M]+	240.06755142	152.5
[M]-	240.06864858	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.