CID 135435068

3-propyladenine

Structural Information

Molecular Formula

C₈H₁₁N₅

SMILES

CCCN1C=NC(=N)C2=C1N=CN2

InChI

InChI=1S/C8H11N5/c1-2-3-13-5-12-7(9)6-8(13)11-4-10-6/h4-5,9H,2-3H2,1H3,(H,10,11)

InChIKey

RJTPPDZLCNFTDD-UHFFFAOYSA-N

Compound name

3-propyl-7H-purin-6-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 177.10144 Da
Monoisotopic Mass: 0.7
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]+	178.10872	136.9
[M+Na]+	200.09066	148.3
[M-H]-	176.09416	135.8
[M+NH4]+	195.13526	154.1
[M+K]+	216.06460	143.5
[M+H-H2O]+	160.09870	128.7
[M+HCOO]-	222.09964	158.3
[M+CH3COO]-	236.11529	149.7
[M+Na-2H]-	198.07611	145.6
[M]+	177.10089	137.1
[M]-	177.10199	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe