CID 2760722

4'-trifluoromethoxy-biphenyl-3-carboxylic acid

Structural Information

Molecular Formula

C₁₄H₉F₃O₃

SMILES

C1=CC(=CC(=C1)C(=O)O)C2=CC=C(C=C2)OC(F)(F)F

InChI

InChI=1S/C14H9F3O3/c15-14(16,17)20-12-6-4-9(5-7-12)10-2-1-3-11(8-10)13(18)19/h1-8H,(H,18,19)

InChIKey

VUUCZDXUSBMEDB-UHFFFAOYSA-N

Compound name

3-[4-(trifluoromethoxy)phenyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 8
Patents: 282.05038 Da
Monoisotopic Mass: 4.3
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]+	283.057656	157.5
[M+Na]+	305.039598	166.1
[M-H]-	281.043104	159.5
[M+NH4]+	300.084203	172.5
[M+K]+	321.013538	162.0
[M+H-H2O]+	265.047640	148.1
[M+HCOO]-	327.048581	175.4
[M+CH3COO]-	341.064231	195.8
[M+Na-2H]-	303.025046	161.5
[M]+	282.04983142	154.5
[M]-	282.05092858	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe