CID 2775358

Methyl 3,4-difluorobenzoate

Structural Information

Molecular Formula

C₈H₆F₂O₂

SMILES

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

InChI

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

InChIKey

DWRVHDWKWKFSAI-UHFFFAOYSA-N

Compound name

methyl 3,4-difluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 475
Patents: 172.03358 Da
Monoisotopic Mass: 2.2
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	128.5
[M+Na]+	195.02280	138.4
[M-H]-	171.02630	130.4
[M+NH4]+	190.06740	149.3
[M+K]+	210.99674	136.9
[M+H-H2O]+	155.03084	121.6
[M+HCOO]-	217.03178	151.0
[M+CH3COO]-	231.04743	179.4
[M+Na-2H]-	193.00825	133.6
[M]+	172.03303	128.0
[M]-	172.03413	128.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe