CID 50986299

2-acetamido-2-[3-(trifluoromethyl)phenyl]propanoic acid

Structural Information

Molecular Formula
C12H12F3NO3
SMILES
CC(=O)NC(C)(C1=CC(=CC=C1)C(F)(F)F)C(=O)O
InChI
InChI=1S/C12H12F3NO3/c1-7(17)16-11(2,10(18)19)8-4-3-5-9(6-8)12(13,14)15/h3-6H,1-2H3,(H,16,17)(H,18,19)
InChIKey
QYAZKNJZYGILFU-UHFFFAOYSA-N
Compound name
2-acetamido-2-[3-(trifluoromethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.07693 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.08421 156.0
[M+Na]+ 298.06615 162.8
[M-H]- 274.06965 154.6
[M+NH4]+ 293.11075 171.1
[M+K]+ 314.04009 160.4
[M+H-H2O]+ 258.07419 148.1
[M+HCOO]- 320.07513 171.8
[M+CH3COO]- 334.09078 197.6
[M+Na-2H]- 296.05160 159.4
[M]+ 275.07638 151.6
[M]- 275.07748 151.6
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.