CID 1044

Purine

Structural Information

Molecular Formula

C₅H₄N₄

SMILES

C1=C2C(=NC=N1)N=CN2

InChI

InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)

InChIKey

KDCGOANMDULRCW-UHFFFAOYSA-N

Compound name

7H-purine

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 10468
References: 96473
Patents: 120.043594 Da
Monoisotopic Mass: -0.4
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]+	121.05087	119.2
[M+Na]+	143.03281	133.4
[M+NH4]+	138.07742	127.4
[M+K]+	159.00675	129.2
[M-H]-	119.03632	119.1
[M+Na-2H]-	141.01826	127.1
[M]+	120.04305	121.1
[M]-	120.04414	121.1

Literature stripe

literature stripe

Patent stripe

patents stripe