CID 46311092

Methyl 3-chloro-2,4-difluorobenzoate

Structural Information

Molecular Formula

C₈H₅ClF₂O₂

SMILES

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

InChI

InChI=1S/C8H5ClF2O2/c1-13-8(12)4-2-3-5(10)6(9)7(4)11/h2-3H,1H3

InChIKey

GKYHTALZVVERSW-UHFFFAOYSA-N

Compound name

methyl 3-chloro-2,4-difluorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 205.99461 Da
Monoisotopic Mass: 2.5
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]+	207.00189	137.1
[M+Na]+	228.98383	149.5
[M+NH4]+	224.02843	144.3
[M+K]+	244.95777	143.5
[M-H]-	204.98733	136.0
[M+Na-2H]-	226.96928	142.5
[M]+	205.99406	138.6
[M]-	205.99516	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe