CID 53435083

1018678-48-2

Structural Information

Molecular Formula

C₉H₈F₂O₂

SMILES

COC(=O)C1=CC=CC=C1C(F)F

InChI

InChI=1S/C9H8F2O2/c1-13-9(12)7-5-3-2-4-6(7)8(10)11/h2-5,8H,1H3

InChIKey

KGOFBYAEKGHAQG-UHFFFAOYSA-N

Compound name

methyl 2-(difluoromethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 186.04924 Da
Monoisotopic Mass: 3.0
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]+	187.05652	139.4
[M+Na]+	209.03846	150.0
[M+NH4]+	204.08306	146.1
[M+K]+	225.01240	144.7
[M-H]-	185.04196	138.0
[M+Na-2H]-	207.02391	144.3
[M]+	186.04869	140.2
[M]-	186.04979	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe