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: 27
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]+	214.049866	147.9
[M+Na]+	236.031808	159.1
[M-H]-	212.035314	153.3
[M+NH4]+	231.076413	164.3
[M+K]+	252.005748	155.3
[M+H-H2O]+	196.039850	135.0
[M+HCOO]-	258.040791	167.4
[M+CH3COO]-	272.056441	195.0
[M+Na-2H]-	234.017256	151.7
[M]+	213.04204142	144.1
[M]-	213.04313858	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe