CID 23139062

1303968-26-4

Structural Information

Molecular Formula

C₆H₆N₂O₃

SMILES

C1=C(N=CN1CC(=O)O)C=O

InChI

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

InChIKey

XCCISDPUPNBLOF-UHFFFAOYSA-N

Compound name

2-(4-formylimidazol-1-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 154.03784 Da
Monoisotopic Mass: -0.5
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]+	155.04512	128.1
[M+Na]+	177.02706	137.4
[M-H]-	153.03056	128.2
[M+NH4]+	172.07166	147.5
[M+K]+	193.00100	136.2
[M+H-H2O]+	137.03510	121.6
[M+HCOO]-	199.03604	150.3
[M+CH3COO]-	213.05169	171.4
[M+Na-2H]-	175.01251	133.1
[M]+	154.03729	129.4
[M]-	154.03839	129.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe