CID 76419370

Ns00038712

Structural Information

Molecular Formula
C14H16FNO4
SMILES
CCOC(=O)C(C=O)N(C=O)C(C)C1=CC=C(C=C1)F
InChI
InChI=1S/C14H16FNO4/c1-3-20-14(19)13(8-17)16(9-18)10(2)11-4-6-12(15)7-5-11/h4-10,13H,3H2,1-2H3
InChIKey
BFUFOHMVMTXWGL-UHFFFAOYSA-N
Compound name
ethyl 2-[1-(4-fluorophenyl)ethyl-formylamino]-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.10632 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.113596 162.2
[M+Na]+ 304.095538 167.6
[M-H]- 280.099044 165.4
[M+NH4]+ 299.140143 178.0
[M+K]+ 320.069478 167.3
[M+H-H2O]+ 264.103580 154.0
[M+HCOO]- 326.104521 184.0
[M+CH3COO]- 340.120171 206.1
[M+Na-2H]- 302.080986 162.4
[M]+ 281.10577142 165.3
[M]- 281.10686858 165.3
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.