CID 10268

3-furoic acid

Structural Information

Molecular Formula

C₅H₄O₃

SMILES

C1=COC=C1C(=O)O

InChI

InChI=1S/C5H4O3/c6-5(7)4-1-2-8-3-4/h1-3H,(H,6,7)

InChIKey

IHCCAYCGZOLTEU-UHFFFAOYSA-N

Compound name

furan-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 5
References: 6863
Patents: 112.016045 Da
Monoisotopic Mass: 1.0
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]+	113.023321	116.7
[M+Na]+	135.005263	125.2
[M-H]-	111.008769	120.1
[M+NH4]+	130.049868	139.0
[M+K]+	150.979203	125.9
[M+H-H2O]+	95.013305	112.3
[M+HCOO]-	157.014246	140.7
[M+CH3COO]-	171.029896	162.6
[M+Na-2H]-	132.990711	124.1
[M]+	112.01549642	117.5
[M]-	112.01659358	117.5

Literature stripe

literature stripe

Patent stripe

patents stripe