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

7
Annotation Hits: 10495
References: 111941
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]+	121.050870	119.1
[M+Na]+	143.032812	130.5
[M-H]-	119.036318	117.6
[M+NH4]+	138.077417	138.3
[M+K]+	159.006752	127.3
[M+H-H2O]+	103.040854	111.2
[M+HCOO]-	165.041795	140.3
[M+CH3COO]-	179.057445	133.0
[M+Na-2H]-	141.018260	130.4
[M]+	120.04304542	118.8
[M]-	120.04414258	118.8

Literature stripe

literature stripe

Patent stripe

patents stripe