CID 2775360

Methyl 3,5-difluorobenzoate

Structural Information

Molecular Formula

C₈H₆F₂O₂

SMILES

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

InChI

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

InChIKey

JBEJPGWPXIIQBB-UHFFFAOYSA-N

Compound name

methyl 3,5-difluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 172.03358 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]+	173.04086	135.0
[M+Na]+	195.02280	146.4
[M+NH4]+	190.06740	141.9
[M+K]+	210.99674	140.8
[M-H]-	171.02630	133.8
[M+Na-2H]-	193.00825	140.3
[M]+	172.03303	136.0
[M]-	172.03413	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe