CID 22046615

764722-93-2

Structural Information

Molecular Formula

C₁₃H₈ClFO₂

SMILES

C1=CC(=CC=C1C2=CC(=C(C=C2)C(=O)O)F)Cl

InChI

InChI=1S/C13H8ClFO2/c14-10-4-1-8(2-5-10)9-3-6-11(13(16)17)12(15)7-9/h1-7H,(H,16,17)

InChIKey

UGRHWVWTCWQIEO-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-2-fluorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 250.01968 Da
Monoisotopic Mass: 3.8
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]+	251.02696	148.5
[M+Na]+	273.00890	158.8
[M-H]-	249.01240	153.3
[M+NH4]+	268.05350	166.1
[M+K]+	288.98284	153.0
[M+H-H2O]+	233.01694	142.0
[M+HCOO]-	295.01788	165.8
[M+CH3COO]-	309.03353	190.4
[M+Na-2H]-	270.99435	152.4
[M]+	250.01913	149.3
[M]-	250.02023	149.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe