CID 44208849

Mut056399

Structural Information

Molecular Formula

C₁₅H₁₃F₂NO₃

SMILES

CCC1=CC(=C(C=C1F)OC2=C(C=C(C=C2)C(=O)N)F)O

InChI

InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20)

InChIKey

QUHARGDBJJUOEB-UHFFFAOYSA-N

Compound name

4-(4-ethyl-5-fluoro-2-hydroxyphenoxy)-3-fluorobenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 61
Patents: 293.08636 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]+	294.09364	163.5
[M+Na]+	316.07558	172.8
[M-H]-	292.07908	166.8
[M+NH4]+	311.12018	178.1
[M+K]+	332.04952	168.4
[M+H-H2O]+	276.08362	154.4
[M+HCOO]-	338.08456	184.0
[M+CH3COO]-	352.10021	204.6
[M+Na-2H]-	314.06103	163.8
[M]+	293.08581	162.1
[M]-	293.08691	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe