CID 154699700

Ns00117443

Structural Information

Molecular Formula
C9H11F4NO4S
SMILES
CC(=O)N[C@@H](CS/C(=C(\C(F)F)/OCF)/F)C(=O)O
InChI
InChI=1S/C9H11F4NO4S/c1-4(15)14-5(9(16)17)2-19-8(13)6(7(11)12)18-3-10/h5,7H,2-3H2,1H3,(H,14,15)(H,16,17)/b8-6+/t5-/m0/s1
InChIKey
JAZJDNUIJLZFSZ-GZNKVARCSA-N
Compound name
(2R)-2-acetamido-3-[(E)-1,3,3-trifluoro-2-(fluoromethoxy)prop-1-enyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

305.0345 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.041776 160.4
[M+Na]+ 328.023718 163.8
[M-H]- 304.027224 153.0
[M+NH4]+ 323.068323 173.6
[M+K]+ 343.997658 162.1
[M+H-H2O]+ 288.031760 150.7
[M+HCOO]- 350.032701 168.2
[M+CH3COO]- 364.048351 202.6
[M+Na-2H]- 326.009166 153.8
[M]+ 305.03395142 156.9
[M]- 305.03504858 156.9
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

No patent data available for this compound.