CID 137934701

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

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

Adduct m/z Predicted CCS (Ų)
[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
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

patents stripe