CID 22341699

1190392-07-4

Structural Information

Molecular Formula

C₆H₆N₂O₃

SMILES

C1=CN=CN(C1=O)CC(=O)O

InChI

InChI=1S/C6H6N2O3/c9-5-1-2-7-4-8(5)3-6(10)11/h1-2,4H,3H2,(H,10,11)

InChIKey

LONPTYYFZQGRGJ-UHFFFAOYSA-N

Compound name

2-(6-oxopyrimidin-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 154.03784 Da
Monoisotopic Mass: -0.9
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]+	155.045116	126.7
[M+Na]+	177.027058	136.2
[M-H]-	153.030564	126.9
[M+NH4]+	172.071663	144.4
[M+K]+	193.000998	134.6
[M+H-H2O]+	137.035100	120.0
[M+HCOO]-	199.036041	148.2
[M+CH3COO]-	213.051691	171.4
[M+Na-2H]-	175.012506	134.2
[M]+	154.03729142	127.4
[M]-	154.03838858	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe