CID 2774395

Ethyl 2h-tetrafluorobenzoate

Structural Information

Molecular Formula

C₉H₆F₄O₂

SMILES

CCOC(=O)C1=CC(=C(C(=C1F)F)F)F

InChI

InChI=1S/C9H6F4O2/c1-2-15-9(14)4-3-5(10)7(12)8(13)6(4)11/h3H,2H2,1H3

InChIKey

SBHMXBYMQZRRLC-UHFFFAOYSA-N

Compound name

ethyl 2,3,4,5-tetrafluorobenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 61
Patents: 222.0304 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]+	223.037676	137.6
[M+Na]+	245.019618	149.0
[M-H]-	221.023124	137.2
[M+NH4]+	240.064223	156.7
[M+K]+	260.993558	146.4
[M+H-H2O]+	205.027660	129.0
[M+HCOO]-	267.028601	157.5
[M+CH3COO]-	281.044251	190.5
[M+Na-2H]-	243.005066	139.6
[M]+	222.02985142	135.8
[M]-	222.03094858	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe