CID 26985847

Benzoic acid, 2-bromo-4,5-difluoro-, ethyl ester

Structural Information

Molecular Formula

C₉H₇BrF₂O₂

SMILES

CCOC(=O)C1=CC(=C(C=C1Br)F)F

InChI

InChI=1S/C9H7BrF2O2/c1-2-14-9(13)5-3-7(11)8(12)4-6(5)10/h3-4H,2H2,1H3

InChIKey

JPLCUBDTWNDHCL-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-4,5-difluorobenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 12
Patents: 263.95975 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]+	264.96703	145.8
[M+Na]+	286.94897	158.9
[M-H]-	262.95247	150.2
[M+NH4]+	281.99357	166.6
[M+K]+	302.92291	148.0
[M+H-H2O]+	246.95701	144.4
[M+HCOO]-	308.95795	165.3
[M+CH3COO]-	322.97360	193.4
[M+Na-2H]-	284.93442	150.3
[M]+	263.95920	164.3
[M]-	263.96030	164.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe