CID 137943424

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

Structural Information

Molecular Formula
C8H8F3NO2S
SMILES
C1=C(C(=CS1)C(F)(F)F)CC(C(=O)O)N
InChI
InChI=1S/C8H8F3NO2S/c9-8(10,11)5-3-15-2-4(5)1-6(12)7(13)14/h2-3,6H,1,12H2,(H,13,14)
InChIKey
AWIOCWILMZQRTR-UHFFFAOYSA-N
Compound name
2-amino-3-[4-(trifluoromethyl)thiophen-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

239.02278 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.030056 145.9
[M+Na]+ 262.011998 153.3
[M-H]- 238.015504 144.0
[M+NH4]+ 257.056603 164.3
[M+K]+ 277.985938 150.2
[M+H-H2O]+ 222.020040 138.2
[M+HCOO]- 284.020981 158.8
[M+CH3COO]- 298.036631 187.7
[M+Na-2H]- 259.997446 144.3
[M]+ 239.02223142 141.9
[M]- 239.02332858 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