CID 137935260

2253638-94-5

Structural Information

Molecular Formula

C₈H₈F₃NO₂S

SMILES

C1=C(SC=C1CC(C(=O)O)N)C(F)(F)F

InChI

InChI=1S/C8H8F3NO2S/c9-8(10,11)6-2-4(3-15-6)1-5(12)7(13)14/h2-3,5H,1,12H2,(H,13,14)

InChIKey

DXQWXMYHJZKBMV-UHFFFAOYSA-N

Compound name

2-amino-3-[5-(trifluoromethyl)thiophen-3-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	145.9
[M+Na]+	262.01200	153.3
[M-H]-	238.01550	144.0
[M+NH4]+	257.05660	164.3
[M+K]+	277.98594	150.2
[M+H-H2O]+	222.02004	138.2
[M+HCOO]-	284.02098	158.8
[M+CH3COO]-	298.03663	187.7
[M+Na-2H]-	259.99745	144.3
[M]+	239.02223	141.9
[M]-	239.02333	141.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe