CID 51576

Acifran

Structural Information

Molecular Formula

C₁₂H₁₀O₄

SMILES

CC1(C(=O)C=C(O1)C(=O)O)C2=CC=CC=C2

InChI

InChI=1S/C12H10O4/c1-12(8-5-3-2-4-6-8)10(13)7-9(16-12)11(14)15/h2-7H,1H3,(H,14,15)

InChIKey

DFDGRKNOFOJBAJ-UHFFFAOYSA-N

Compound name

5-methyl-4-oxo-5-phenylfuran-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 31
References: 4190
Patents: 218.0579 Da
Monoisotopic Mass: 1.7
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]+	219.065176	143.4
[M+Na]+	241.047118	152.4
[M-H]-	217.050624	150.4
[M+NH4]+	236.091723	163.6
[M+K]+	257.021058	151.2
[M+H-H2O]+	201.055160	138.5
[M+HCOO]-	263.056101	165.8
[M+CH3COO]-	277.071751	183.0
[M+Na-2H]-	239.032566	148.5
[M]+	218.05735142	144.9
[M]-	218.05844858	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe