CID 3154177

1177298-78-0

Structural Information

Molecular Formula

C₉H₈N₂O₃

SMILES

C1=CN(C=N1)CC2=CC=C(O2)C(=O)O

InChI

InChI=1S/C9H8N2O3/c12-9(13)8-2-1-7(14-8)5-11-4-3-10-6-11/h1-4,6H,5H2,(H,12,13)

InChIKey

NNJVURHBCVIUHK-UHFFFAOYSA-N

Compound name

5-(imidazol-1-ylmethyl)furan-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 192.0535 Da
Monoisotopic Mass: 0.6
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]+	193.060776	136.3
[M+Na]+	215.042718	146.1
[M-H]-	191.046224	140.8
[M+NH4]+	210.087323	154.5
[M+K]+	231.016658	145.2
[M+H-H2O]+	175.050760	129.3
[M+HCOO]-	237.051701	160.1
[M+CH3COO]-	251.067351	177.1
[M+Na-2H]-	213.028166	141.1
[M]+	192.05295142	139.7
[M]-	192.05404858	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe