CID 18989153

162506-80-1

Structural Information

Molecular Formula

C₉H₆F₂O₄

SMILES

CC1=C(C=CC2=C1OC(O2)(F)F)C(=O)O

InChI

InChI=1S/C9H6F2O4/c1-4-5(8(12)13)2-3-6-7(4)15-9(10,11)14-6/h2-3H,1H3,(H,12,13)

InChIKey

WZWWABXHLNOYJW-UHFFFAOYSA-N

Compound name

2,2-difluoro-4-methyl-1,3-benzodioxole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 216.02342 Da
Monoisotopic Mass: 2.4
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]+	217.03070	144.6
[M+Na]+	239.01264	154.6
[M+NH4]+	234.05724	152.0
[M+K]+	254.98658	151.0
[M-H]-	215.01614	144.5
[M+Na-2H]-	236.99809	147.2
[M]+	216.02287	145.8
[M]-	216.02397	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe