CID 12109595

3-fluoro-4-morpholinobenzoic acid

Structural Information

Molecular Formula

C₁₁H₁₂FNO₃

SMILES

C1COCCN1C2=C(C=C(C=C2)C(=O)O)F

InChI

InChI=1S/C11H12FNO3/c12-9-7-8(11(14)15)1-2-10(9)13-3-5-16-6-4-13/h1-2,7H,3-6H2,(H,14,15)

InChIKey

WDOYQIXUKGKGHT-UHFFFAOYSA-N

Compound name

3-fluoro-4-morpholin-4-ylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 225.08012 Da
Monoisotopic Mass: 1.3
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]+	226.087396	147.2
[M+Na]+	248.069338	153.5
[M-H]-	224.072844	150.2
[M+NH4]+	243.113943	161.7
[M+K]+	264.043278	152.0
[M+H-H2O]+	208.077380	138.8
[M+HCOO]-	270.078321	163.3
[M+CH3COO]-	284.093971	185.3
[M+Na-2H]-	246.054786	151.1
[M]+	225.07957142	142.9
[M]-	225.08066858	142.9

Literature stripe

literature stripe

Patent stripe

patents stripe