CID 137934701

2260932-89-4

Structural Information

Molecular Formula

C₈H₈F₃NO₂S

SMILES

C1=C(SC=C1C(F)(F)F)CC(C(=O)O)N

InChI

InChI=1S/C8H8F3NO2S/c9-8(10,11)4-1-5(15-3-4)2-6(12)7(13)14/h1,3,6H,2,12H2,(H,13,14)

InChIKey

PLFXERNZIQRFDT-UHFFFAOYSA-N

Compound name

2-amino-3-[4-(trifluoromethyl)thiophen-2-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 239.02278 Da
Monoisotopic Mass: -0.8
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]+	240.03006	152.2
[M+Na]+	262.01200	156.7
[M+NH4]+	257.05660	156.6
[M+K]+	277.98594	154.1
[M-H]-	238.01550	147.4
[M+Na-2H]-	259.99745	152.4
[M]+	239.02223	151.2
[M]-	239.02333	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe