CID 59129261

773873-95-3

Structural Information

Molecular Formula

C₉H₆F₂O₄

SMILES

COC(=O)C1=CC2=C(C=C1)OC(O2)(F)F

InChI

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

InChIKey

MYEOSTSAKCEVAS-UHFFFAOYSA-N

Compound name

methyl 2,2-difluoro-1,3-benzodioxole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 387
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	154.8
[M+NH4]+	234.05724	152.3
[M+K]+	254.98658	150.7
[M-H]-	215.01614	144.9
[M+Na-2H]-	236.99809	147.9
[M]+	216.02287	146.0
[M]-	216.02397	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe