CID 650088

25023-36-3

Structural Information

Molecular Formula

C₆H₈N₂O₂

SMILES

CC1=NC=CN1CC(=O)O

InChI

InChI=1S/C6H8N2O2/c1-5-7-2-3-8(5)4-6(9)10/h2-3H,4H2,1H3,(H,9,10)

InChIKey

DKLNXONACKSAQI-UHFFFAOYSA-N

Compound name

2-(2-methylimidazol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 125
Patents: 140.05858 Da
Monoisotopic Mass: 0.1
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]+	141.06586	127.8
[M+Na]+	163.04780	138.4
[M+NH4]+	158.09240	134.6
[M+K]+	179.02174	136.1
[M-H]-	139.05130	126.7
[M+Na-2H]-	161.03325	132.2
[M]+	140.05803	128.6
[M]-	140.05913	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe