CID 43088447

1803600-21-6

Structural Information

Molecular Formula

C₁₁H₁₂F₃NO₂

SMILES

C1=CC(=CC=C1CNCCC(=O)O)C(F)(F)F

InChI

InChI=1S/C11H12F3NO2/c12-11(13,14)9-3-1-8(2-4-9)7-15-6-5-10(16)17/h1-4,15H,5-7H2,(H,16,17)

InChIKey

ITSMJMONHBRYKU-UHFFFAOYSA-N

Compound name

3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 247.08202 Da
Monoisotopic Mass: -0.6
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]+	248.089296	150.9
[M+Na]+	270.071238	157.6
[M-H]-	246.074744	149.1
[M+NH4]+	265.115843	167.1
[M+K]+	286.045178	154.3
[M+H-H2O]+	230.079280	142.4
[M+HCOO]-	292.080221	169.1
[M+CH3COO]-	306.095871	192.7
[M+Na-2H]-	268.056686	154.8
[M]+	247.08147142	146.6
[M]-	247.08256858	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe