CID 2779364

Methyl 2,5-difluorobenzoate

Structural Information

Molecular Formula

C₈H₆F₂O₂

SMILES

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

InChI

InChI=1S/C8H6F2O2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3

InChIKey

UDBLTZWJCWPYBA-UHFFFAOYSA-N

Compound name

methyl 2,5-difluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 179
Patents: 172.03358 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]+	173.040856	128.5
[M+Na]+	195.022798	138.4
[M-H]-	171.026304	130.4
[M+NH4]+	190.067403	149.3
[M+K]+	210.996738	136.9
[M+H-H2O]+	155.030840	121.6
[M+HCOO]-	217.031781	151.0
[M+CH3COO]-	231.047431	179.4
[M+Na-2H]-	193.008246	133.6
[M]+	172.03303142	128.0
[M]-	172.03412858	128.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe