CID 451776

D2smep

Structural Information

Molecular Formula

C₁₁H₁₄N₄O₂S

SMILES

CSC1=NC=NC2=C1N=CN2[C@H]3CC[C@H](O3)CO

InChI

InChI=1S/C11H14N4O2S/c1-18-11-9-10(12-5-13-11)15(6-14-9)8-3-2-7(4-16)17-8/h5-8,16H,2-4H2,1H3/t7-,8+/m0/s1

InChIKey

UFWRXJDSXCFZFA-JGVFFNPUSA-N

Compound name

[(2S,5R)-5-(6-methylsulfanylpurin-9-yl)oxolan-2-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 42
Patents: 266.08374 Da
Monoisotopic Mass: -0.3
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]+	267.09102	156.9
[M+Na]+	289.07296	168.4
[M-H]-	265.07646	160.2
[M+NH4]+	284.11756	172.1
[M+K]+	305.04690	165.5
[M+H-H2O]+	249.08100	150.0
[M+HCOO]-	311.08194	170.7
[M+CH3COO]-	325.09759	169.0
[M+Na-2H]-	287.05841	157.4
[M]+	266.08319	161.5
[M]-	266.08429	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe