CID 688311

Dtxsid401261920

Structural Information

Molecular Formula

C₉H₆BrFO₂

SMILES

C1=CC(=C(C=C1C=CC(=O)O)Br)F

InChI

InChI=1S/C9H6BrFO2/c10-7-5-6(1-3-8(7)11)2-4-9(12)13/h1-5H,(H,12,13)

InChIKey

ZNIGVADAKXOMQH-UHFFFAOYSA-N

Compound name

3-(3-bromo-4-fluorophenyl)prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 166
Patents: 243.95352 Da
Monoisotopic Mass: 2.7
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]+	244.960796	142.0
[M+Na]+	266.942738	154.1
[M-H]-	242.946244	146.1
[M+NH4]+	261.987343	162.6
[M+K]+	282.916678	142.1
[M+H-H2O]+	226.950780	141.7
[M+HCOO]-	288.951721	161.3
[M+CH3COO]-	302.967371	186.4
[M+Na-2H]-	264.928186	147.4
[M]+	243.95297142	158.9
[M]-	243.95406858	158.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe