CID 4189589

52938-94-0

Structural Information

Molecular Formula

C₁₂H₇NO₃

SMILES

C1=CC(=CC=C1C#N)C2=CC=C(O2)C(=O)O

InChI

InChI=1S/C12H7NO3/c13-7-8-1-3-9(4-2-8)10-5-6-11(16-10)12(14)15/h1-6H,(H,14,15)

InChIKey

QSWFKKSKRNCSDY-UHFFFAOYSA-N

Compound name

5-(4-cyanophenyl)furan-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 28
Patents: 213.04259 Da
Monoisotopic Mass: 2.2
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]+	214.04987	146.2
[M+Na]+	236.03181	158.4
[M+NH4]+	231.07641	150.3
[M+K]+	252.00575	151.6
[M-H]-	212.03531	142.3
[M+Na-2H]-	234.01726	150.1
[M]+	213.04204	145.9
[M]-	213.04314	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe