CID 57537962

9-methyl-9h-purine-6-carboxylic acid

Structural Information

Molecular Formula

C₇H₆N₄O₂

SMILES

CN1C=NC2=C(N=CN=C21)C(=O)O

InChI

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

InChIKey

GRRAXXUDPBJLJM-UHFFFAOYSA-N

Compound name

9-methylpurine-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 178.04907 Da
Monoisotopic Mass: 0.2
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]+	179.056346	134.3
[M+Na]+	201.038288	146.4
[M-H]-	177.041794	133.5
[M+NH4]+	196.082893	151.5
[M+K]+	217.012228	143.5
[M+H-H2O]+	161.046330	126.5
[M+HCOO]-	223.047271	154.4
[M+CH3COO]-	237.062921	147.7
[M+Na-2H]-	199.023736	141.8
[M]+	178.04852142	137.0
[M]-	178.04961858	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe