CID 53428569

147379-38-2

Structural Information

Molecular Formula
C13H13FN2O4S
SMILES
CCOC(=O)COC1=CC(=C(C=C1NC(=O)C)N=C=S)F
InChI
InChI=1S/C13H13FN2O4S/c1-3-19-13(18)6-20-12-4-9(14)10(15-7-21)5-11(12)16-8(2)17/h4-5H,3,6H2,1-2H3,(H,16,17)
InChIKey
LGPDZCUSKSYBKL-UHFFFAOYSA-N
Compound name
ethyl 2-(2-acetamido-5-fluoro-4-isothiocyanatophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.058 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.06528 170.2
[M+Na]+ 335.04722 178.2
[M+NH4]+ 330.09182 174.8
[M+K]+ 351.02116 171.8
[M-H]- 311.05072 169.5
[M+Na-2H]- 333.03267 172.7
[M]+ 312.05745 171.1
[M]- 312.05855 171.1
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.