CID 2851994

Ethyl 2-{[(4-chlorophenoxy)acetyl]amino}-4-phenyl-3-thiophenecarboxylate

Structural Information

Molecular Formula
C21H18ClNO4S
SMILES
CCOC(=O)C1=C(SC=C1C2=CC=CC=C2)NC(=O)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C21H18ClNO4S/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
ILUKBKNLYHVCCM-UHFFFAOYSA-N
Compound name
ethyl 2-[[2-(4-chlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.0645 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.07178 197.6
[M+Na]+ 438.05372 204.7
[M-H]- 414.05722 207.8
[M+NH4]+ 433.09832 210.6
[M+K]+ 454.02766 199.0
[M+H-H2O]+ 398.06176 190.0
[M+HCOO]- 460.06270 212.4
[M+CH3COO]- 474.07835 221.1
[M+Na-2H]- 436.03917 195.4
[M]+ 415.06395 205.4
[M]- 415.06505 205.4
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.