CID 245095

4-[(4-fluorophenyl)amino]-4-oxo-2-butenoic acid

Structural Information

Molecular Formula

C₁₀H₈FNO₃

SMILES

C1=CC(=CC=C1NC(=O)C=CC(=O)O)F

InChI

InChI=1S/C10H8FNO3/c11-7-1-3-8(4-2-7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)

InChIKey

NRDZVHHPNZDWRA-UHFFFAOYSA-N

Compound name

4-(4-fluoroanilino)-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 209.04883 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]+	210.05611	141.9
[M+Na]+	232.03805	148.9
[M-H]-	208.04155	143.0
[M+NH4]+	227.08265	159.5
[M+K]+	248.01199	146.1
[M+H-H2O]+	192.04609	135.0
[M+HCOO]-	254.04703	163.9
[M+CH3COO]-	268.06268	184.4
[M+Na-2H]-	230.02350	145.6
[M]+	209.04828	139.5
[M]-	209.04938	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe