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 172.6
[M+Na]+ 358.06952 177.9
[M-H]- 334.07302 171.6
[M+NH4]+ 353.11412 186.2
[M+K]+ 374.04346 174.7
[M+H-H2O]+ 318.07756 163.1
[M+HCOO]- 380.07850 184.4
[M+CH3COO]- 394.09415 209.4
[M+Na-2H]- 356.05497 170.8
[M]+ 335.07975 172.9
[M]- 335.08085 172.9
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

No patent data available for this compound.