CID 28170368

1807940-27-7

Structural Information

Molecular Formula

C₁₂H₁₂FNO₃

SMILES

C[C@@H]1C[C@H]1C(=O)NC2=C(C=C(C=C2)F)C(=O)O

InChI

InChI=1S/C12H12FNO3/c1-6-4-8(6)11(15)14-10-3-2-7(13)5-9(10)12(16)17/h2-3,5-6,8H,4H2,1H3,(H,14,15)(H,16,17)/t6-,8-/m1/s1

InChIKey

KHXCNDVMASKGJY-HTRCEHHLSA-N

Compound name

5-fluoro-2-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 237.08012 Da
Monoisotopic Mass: 2.2
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]+	238.087396	144.7
[M+Na]+	260.069338	154.1
[M-H]-	236.072844	150.3
[M+NH4]+	255.113943	157.1
[M+K]+	276.043278	150.0
[M+H-H2O]+	220.077380	137.7
[M+HCOO]-	282.078321	166.3
[M+CH3COO]-	296.093971	195.8
[M+Na-2H]-	258.054786	147.1
[M]+	237.07957142	146.2
[M]-	237.08066858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.