CID 68968511

3,5-bis(difluoromethoxy)benzoic acid

Structural Information

Molecular Formula

C₉H₆F₄O₄

SMILES

C1=C(C=C(C=C1OC(F)F)OC(F)F)C(=O)O

InChI

InChI=1S/C9H6F4O4/c10-8(11)16-5-1-4(7(14)15)2-6(3-5)17-9(12)13/h1-3,8-9H,(H,14,15)

InChIKey

JLSSNDJBOJLEOV-UHFFFAOYSA-N

Compound name

3,5-bis(difluoromethoxy)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 254.02022 Da
Monoisotopic Mass: 4.1
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]+	255.02750	157.1
[M+Na]+	277.00944	163.3
[M+NH4]+	272.05404	159.9
[M+K]+	292.98338	160.5
[M-H]-	253.01294	151.1
[M+Na-2H]-	274.99489	157.8
[M]+	254.01967	155.6
[M]-	254.02077	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe