CID 28170368

Rac-5-fluoro-2-[(1r,2r)-2-methylcyclopropaneamido]benzoic acid

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.08740 144.7
[M+Na]+ 260.06934 154.1
[M-H]- 236.07284 150.3
[M+NH4]+ 255.11394 157.1
[M+K]+ 276.04328 150.0
[M+H-H2O]+ 220.07738 137.7
[M+HCOO]- 282.07832 166.3
[M+CH3COO]- 296.09397 195.8
[M+Na-2H]- 258.05479 147.1
[M]+ 237.07957 146.2
[M]- 237.08067 146.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.