CID 11011649

1548-84-1

Structural Information

Molecular Formula

C₁₃H₅F₅O₂

SMILES

C1=CC=C(C=C1)C(=O)OC2=C(C(=C(C(=C2F)F)F)F)F

InChI

InChI=1S/C13H5F5O2/c14-7-8(15)10(17)12(11(18)9(7)16)20-13(19)6-4-2-1-3-5-6/h1-5H

InChIKey

WZPWTXZSQHIABL-UHFFFAOYSA-N

Compound name

(2,3,4,5,6-pentafluorophenyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 126
Patents: 288.02097 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]+	289.02825	154.4
[M+Na]+	311.01019	166.4
[M-H]-	287.01369	155.9
[M+NH4]+	306.05479	170.5
[M+K]+	326.98413	161.5
[M+H-H2O]+	271.01823	143.1
[M+HCOO]-	333.01917	173.2
[M+CH3COO]-	347.03482	202.1
[M+Na-2H]-	308.99564	155.1
[M]+	288.02042	150.8
[M]-	288.02152	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe