CID 3056724

3-((alpha-methyl-m-trifluoromethylphenethyl)amidocarbonyl)propionic acid

Structural Information

Molecular Formula
C14H16F3NO3
SMILES
CC(CC1=CC(=CC=C1)C(F)(F)F)NC(=O)CCC(=O)O
InChI
InChI=1S/C14H16F3NO3/c1-9(18-12(19)5-6-13(20)21)7-10-3-2-4-11(8-10)14(15,16)17/h2-4,8-9H,5-7H2,1H3,(H,18,19)(H,20,21)
InChIKey
MIQULMDZNUOSNN-UHFFFAOYSA-N
Compound name
4-oxo-4-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.10822 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.11550 166.4
[M+Na]+ 326.09744 171.6
[M-H]- 302.10094 164.2
[M+NH4]+ 321.14204 180.1
[M+K]+ 342.07138 168.7
[M+H-H2O]+ 286.10548 157.5
[M+HCOO]- 348.10642 182.1
[M+CH3COO]- 362.12207 204.1
[M+Na-2H]- 324.08289 166.4
[M]+ 303.10767 162.6
[M]- 303.10877 162.6
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.