CID 236400

2-(9h-purin-9-yl)acetic acid

Structural Information

Molecular Formula

C₇H₆N₄O₂

SMILES

C1=C2C(=NC=N1)N(C=N2)CC(=O)O

InChI

InChI=1S/C7H6N4O2/c12-6(13)2-11-4-10-5-1-8-3-9-7(5)11/h1,3-4H,2H2,(H,12,13)

InChIKey

PPVLXVYICMYPNW-UHFFFAOYSA-N

Compound name

2-purin-9-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 178.04907 Da
Monoisotopic Mass: -0.3
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	133.9
[M+Na]+	201.03829	145.0
[M-H]-	177.04179	132.7
[M+NH4]+	196.08289	150.8
[M+K]+	217.01223	142.2
[M+H-H2O]+	161.04633	125.8
[M+HCOO]-	223.04727	154.0
[M+CH3COO]-	237.06292	146.9
[M+Na-2H]-	199.02374	142.2
[M]+	178.04852	136.2
[M]-	178.04962	136.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe