CID 6141615

Methyl 9h-purine-6-carboxylate

Structural Information

Molecular Formula

C₇H₆N₄O₂

SMILES

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

InChI

InChI=1S/C7H6N4O2/c1-13-7(12)5-4-6(10-2-8-4)11-3-9-5/h2-3H,1H3,(H,8,9,10,11)

InChIKey

HILMMWCZVHCJNL-UHFFFAOYSA-N

Compound name

methyl 7H-purine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 178.04907 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]+	179.05635	134.4
[M+Na]+	201.03829	147.3
[M+NH4]+	196.08289	140.7
[M+K]+	217.01223	144.6
[M-H]-	177.04179	132.9
[M+Na-2H]-	199.02374	140.1
[M]+	178.04852	135.5
[M]-	178.04962	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe