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
1
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]+ 306.04178 160.4
[M+Na]+ 328.02372 163.8
[M-H]- 304.02722 153.0
[M+NH4]+ 323.06832 173.6
[M+K]+ 343.99766 162.1
[M+H-H2O]+ 288.03176 150.7
[M+HCOO]- 350.03270 168.2
[M+CH3COO]- 364.04835 202.6
[M+Na-2H]- 326.00917 153.8
[M]+ 305.03395 156.9
[M]- 305.03505 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.