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 167.3
[M+Na]+ 335.04722 174.5
[M-H]- 311.05072 171.0
[M+NH4]+ 330.09182 182.6
[M+K]+ 351.02116 171.5
[M+H-H2O]+ 295.05526 158.8
[M+HCOO]- 357.05620 187.0
[M+CH3COO]- 371.07185 210.4
[M+Na-2H]- 333.03267 167.0
[M]+ 312.05745 172.4
[M]- 312.05855 172.4
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.