CID 79451

6-propoxy-1h-purine

Structural Information

Molecular Formula

C₈H₁₀N₄O

SMILES

CCCOC1=NC=NC2=C1NC=N2

InChI

InChI=1S/C8H10N4O/c1-2-3-13-8-6-7(10-4-9-6)11-5-12-8/h4-5H,2-3H2,1H3,(H,9,10,11,12)

InChIKey

UQQKEKTYLCCYSN-UHFFFAOYSA-N

Compound name

6-propoxy-7H-purine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 178.08546 Da
Monoisotopic Mass: 1.5
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]+	179.092736	136.2
[M+Na]+	201.074678	147.1
[M-H]-	177.078184	134.6
[M+NH4]+	196.119283	153.3
[M+K]+	217.048618	143.6
[M+H-H2O]+	161.082720	127.8
[M+HCOO]-	223.083661	156.6
[M+CH3COO]-	237.099311	149.0
[M+Na-2H]-	199.060126	145.1
[M]+	178.08491142	138.7
[M]-	178.08600858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe