CID 45110932

Df2755a

Structural Information

Molecular Formula
C13H11F3N2O2S
SMILES
C[C@@H](C1=CC=C(C=C1)NC2=NC(=CS2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C13H11F3N2O2S/c1-7(11(19)20)8-2-4-9(5-3-8)17-12-18-10(6-21-12)13(14,15)16/h2-7H,1H3,(H,17,18)(H,19,20)/t7-/m0/s1
InChIKey
OUGCUPYREMACGK-ZETCQYMHSA-N
Compound name
(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

173
Patents

316.04935 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.05663 168.8
[M+Na]+ 339.03857 175.4
[M+NH4]+ 334.08317 173.0
[M+K]+ 355.01251 171.7
[M-H]- 315.04207 165.9
[M+Na-2H]- 337.02402 171.8
[M]+ 316.04880 168.9
[M]- 316.04990 168.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe