CID 12696833

79865-59-1

Structural Information

Molecular Formula

C₉H₅F₅O₃

SMILES

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

InChI

InChI=1S/C9H5F5O3/c10-8(11,12)9(13,14)17-6-3-1-5(2-4-6)7(15)16/h1-4H,(H,15,16)

InChIKey

SUTOUQPTCJCIKM-UHFFFAOYSA-N

Compound name

4-(1,1,2,2,2-pentafluoroethoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 256.0159 Da
Monoisotopic Mass: 3.3
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]+	257.02318	145.6
[M+Na]+	279.00512	154.5
[M-H]-	255.00862	141.8
[M+NH4]+	274.04972	161.6
[M+K]+	294.97906	151.9
[M+H-H2O]+	239.01316	136.4
[M+HCOO]-	301.01410	159.9
[M+CH3COO]-	315.02975	190.0
[M+Na-2H]-	276.99057	150.0
[M]+	256.01535	139.6
[M]-	256.01645	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe