CID 3553315

Ethyl 2-(((4-fluorophenoxy)acetyl)amino)-4-phenyl-3-thiophenecarboxylate

Structural Information

Molecular Formula
C21H18FNO4S
SMILES
CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)COC3=CC=C(C=C3)F
InChI
InChI=1S/C21H18FNO4S/c1-2-26-21(25)19-17(14-6-4-3-5-7-14)13-28-20(19)23-18(24)12-27-16-10-8-15(22)9-11-16/h3-11,13H,2,12H2,1H3,(H,23,24)
InChIKey
UIBIQTOZVPNDHW-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-(4-fluorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.09406 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.10134 193.6
[M+Na]+ 422.08328 200.0
[M-H]- 398.08678 202.4
[M+NH4]+ 417.12788 206.2
[M+K]+ 438.05722 195.3
[M+H-H2O]+ 382.09132 184.2
[M+HCOO]- 444.09226 211.9
[M+CH3COO]- 458.10791 220.3
[M+Na-2H]- 420.06873 191.3
[M]+ 399.09351 198.1
[M]- 399.09461 198.1
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.