CID 7021838

175202-25-2

Structural Information

Molecular Formula
C14H16F3NO3S
SMILES
COC(=O)[C@H](CCSC)NC(=O)C1=CC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C14H16F3NO3S/c1-21-13(20)11(7-8-22-2)18-12(19)9-3-5-10(6-4-9)14(15,16)17/h3-6,11H,7-8H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKey
JNLLBMUHOJPZON-NSHDSACASA-N
Compound name
methyl (2S)-4-methylsulfanyl-2-[[4-(trifluoromethyl)benzoyl]amino]butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.0803 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.08758 175.9
[M+Na]+ 358.06952 181.1
[M+NH4]+ 353.11412 179.2
[M+K]+ 374.04346 176.0
[M-H]- 334.07302 171.4
[M+Na-2H]- 356.05497 176.8
[M]+ 335.07975 175.2
[M]- 335.08085 175.2
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

No patent data available for this compound.