CID 2779340

4-allyl-2,3,5,6-tetrafluorobenzoic acid

Structural Information

Molecular Formula

C₁₀H₆F₄O₂

SMILES

C=CCC1=C(C(=C(C(=C1F)F)C(=O)O)F)F

InChI

InChI=1S/C10H6F4O2/c1-2-3-4-6(11)8(13)5(10(15)16)9(14)7(4)12/h2H,1,3H2,(H,15,16)

InChIKey

INABVTWXXDFTOB-UHFFFAOYSA-N

Compound name

2,3,5,6-tetrafluoro-4-prop-2-enylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 234.0304 Da
Monoisotopic Mass: 2.9
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]+	235.03768	157.5
[M+Na]+	257.01962	166.0
[M+NH4]+	252.06422	161.2
[M+K]+	272.99356	160.9
[M-H]-	233.02312	152.7
[M+Na-2H]-	255.00507	158.6
[M]+	234.02985	156.9
[M]-	234.03095	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe