CID 21525436

Ethyl 2,5-difluorobenzoate

Structural Information

Molecular Formula

C₉H₈F₂O₂

SMILES

CCOC(=O)C1=C(C=CC(=C1)F)F

InChI

InChI=1S/C9H8F2O2/c1-2-13-9(12)7-5-6(10)3-4-8(7)11/h3-5H,2H2,1H3

InChIKey

VTNZLYJCCASTNV-UHFFFAOYSA-N

Compound name

ethyl 2,5-difluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 186.04924 Da
Monoisotopic Mass: 2.3
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	150.6
[M+NH4]+	204.08306	146.2
[M+K]+	225.01240	144.8
[M-H]-	185.04196	138.2
[M+Na-2H]-	207.02391	144.4
[M]+	186.04869	140.4
[M]-	186.04979	140.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe