CID 70746

8-azaadenine

Structural Information

Molecular Formula

C₄H₄N₆

SMILES

C1=NC2=NNN=C2C(=N1)N

InChI

InChI=1S/C4H4N6/c5-3-2-4(7-1-6-3)9-10-8-2/h1H,(H3,5,6,7,8,9,10)

InChIKey

HRYKDUPGBWLLHO-UHFFFAOYSA-N

Compound name

2H-triazolo[4,5-d]pyrimidin-7-amine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 46
References: 17426
Patents: 136.04974 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]+	137.05702	123.9
[M+Na]+	159.03896	135.9
[M-H]-	135.04246	121.2
[M+NH4]+	154.08356	140.8
[M+K]+	175.01290	132.1
[M+H-H2O]+	119.04700	115.5
[M+HCOO]-	181.04794	144.5
[M+CH3COO]-	195.06359	137.0
[M+Na-2H]-	157.02441	134.4
[M]+	136.04919	122.6
[M]-	136.05029	122.6

Literature stripe

literature stripe

Patent stripe

patents stripe